Molecule SMILES: O=CC12CC1NC(=O)C2
Rotational constants A, B, C (GHz): 3.12402, 1.3086, 1.05088
Dipole moment mu (Debye): 4.5281
Isotropic polarizability alpha (Bohr^3): 70.54
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1113.5765
Zero-point vibrational energy (Hartree): 0.124743
Internal energy at 0 K (Hartree): -437.929571
Internal energy at 298.15 K (Hartree): -437.921866
Enthalpy at 298.15 K (Hartree): -437.920922
Free energy at 298.15 K (Hartree): -437.962018
Heat capacity at 298.15 K (cal/mol K): 29.3
Atomization energy at 0 K (kcal/mol): -1652.8643535811
Atomization energy at 298.15 K (kcal/mol): -1662.250005694
Atomization enthalpy at 298.15 K (kcal/mol): -1671.139925697
Atomization free energy at 298.15 K (kcal/mol): -1543.462551994