Molecule SMILES: CC12CC1CNCC2=O
Rotational constants A, B, C (GHz): 2.2256, 1.82583, 1.21367
Dipole moment mu (Debye): 2.8222
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1082.1865
Zero-point vibrational energy (Hartree): 0.172679
Internal energy at 0 K (Hartree): -403.159877
Internal energy at 298.15 K (Hartree): -403.151516
Enthalpy at 298.15 K (Hartree): -403.150572
Free energy at 298.15 K (Hartree): -403.19256
Heat capacity at 298.15 K (cal/mol K): 32.675
Atomization energy at 0 K (kcal/mol): -1933.37405427
Atomization energy at 298.15 K (kcal/mol): -1945.9028989641
Atomization enthalpy at 298.15 K (kcal/mol): -1957.164802987
Atomization free energy at 298.15 K (kcal/mol): -1797.6344449351