Molecule SMILES: CC12CC1C(=O)N2C=O
Rotational constants A, B, C (GHz): 2.38416, 1.58773, 1.12892
Dipole moment mu (Debye): 6.2972
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1089.5014
Zero-point vibrational energy (Hartree): 0.122919
Internal energy at 0 K (Hartree): -437.90398
Internal energy at 298.15 K (Hartree): -437.895631
Enthalpy at 298.15 K (Hartree): -437.894687
Free energy at 298.15 K (Hartree): -437.937148
Heat capacity at 298.15 K (cal/mol K): 30.424
Atomization energy at 0 K (kcal/mol): -1636.8057707621
Atomization energy at 298.15 K (kcal/mol): -1645.787307079
Atomization enthalpy at 298.15 K (kcal/mol): -1654.677227082
Atomization free energy at 298.15 K (kcal/mol): -1527.856403164