Molecule SMILES: CC12NC1CC1C(O)C21
Rotational constants A, B, C (GHz): 2.5889, 1.57343, 1.47969
Dipole moment mu (Debye): 3.656
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1023.4558
Zero-point vibrational energy (Hartree): 0.172778
Internal energy at 0 K (Hartree): -403.120801
Internal energy at 298.15 K (Hartree): -403.113136
Enthalpy at 298.15 K (Hartree): -403.112192
Free energy at 298.15 K (Hartree): -403.152446
Heat capacity at 298.15 K (cal/mol K): 31.657
Atomization energy at 0 K (kcal/mol): -1908.853512586
Atomization energy at 298.15 K (kcal/mol): -1921.8191035441
Atomization enthalpy at 298.15 K (kcal/mol): -1933.081007567
Atomization free energy at 298.15 K (kcal/mol): -1772.462548909