Molecule SMILES: O=CC12CC(N1)C(=O)C2
Rotational constants A, B, C (GHz): 4.19864, 1.19577, 1.11058
Dipole moment mu (Debye): 2.7469
Isotropic polarizability alpha (Bohr^3): 69.64
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 1080.8142
Zero-point vibrational energy (Hartree): 0.124435
Internal energy at 0 K (Hartree): -437.875197
Internal energy at 298.15 K (Hartree): -437.867722
Enthalpy at 298.15 K (Hartree): -437.866778
Free energy at 298.15 K (Hartree): -437.907446
Heat capacity at 298.15 K (cal/mol K): 28.495
Atomization energy at 0 K (kcal/mol): -1618.7441792151
Atomization energy at 298.15 K (kcal/mol): -1628.2741583981
Atomization enthalpy at 298.15 K (kcal/mol): -1637.164078401
Atomization free energy at 298.15 K (kcal/mol): -1509.218130846