Molecule SMILES: CC12CC1NC(=O)C2
Rotational constants A, B, C (GHz): 4.23031, 1.70149, 1.42844
Dipole moment mu (Debye): 3.699
Isotropic polarizability alpha (Bohr^3): 68.25
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 902.4182
Zero-point vibrational energy (Hartree): 0.143405
Internal energy at 0 K (Hartree): -363.9022
Internal energy at 298.15 K (Hartree): -363.894988
Enthalpy at 298.15 K (Hartree): -363.894044
Free energy at 298.15 K (Hartree): -363.933342
Heat capacity at 298.15 K (cal/mol K): 28.272
Atomization energy at 0 K (kcal/mol): -1675.870088539
Atomization energy at 298.15 K (kcal/mol): -1686.4536553331
Atomization enthalpy at 298.15 K (kcal/mol): -1695.93719885
Atomization free energy at 298.15 K (kcal/mol): -1561.661568012