Molecule SMILES: CC12CC(=O)N1C2C=O
Rotational constants A, B, C (GHz): 2.27204, 1.81029, 1.26293
Dipole moment mu (Debye): 5.3692
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0547
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 1017.7659
Zero-point vibrational energy (Hartree): 0.122012
Internal energy at 0 K (Hartree): -437.876997
Internal energy at 298.15 K (Hartree): -437.86867
Enthalpy at 298.15 K (Hartree): -437.867726
Free energy at 298.15 K (Hartree): -437.909777
Heat capacity at 298.15 K (cal/mol K): 30.746
Atomization energy at 0 K (kcal/mol): -1619.8736954151
Atomization energy at 298.15 K (kcal/mol): -1628.86903693
Atomization enthalpy at 298.15 K (kcal/mol): -1637.7589569331
Atomization free energy at 298.15 K (kcal/mol): -1510.6808543251