Molecule SMILES: CC12C(O)C1CC1NC21
Rotational constants A, B, C (GHz): 2.19028, 1.79872, 1.53552
Dipole moment mu (Debye): 3.5309
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0637
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 1006.3467
Zero-point vibrational energy (Hartree): 0.172777
Internal energy at 0 K (Hartree): -403.118212
Internal energy at 298.15 K (Hartree): -403.110465
Enthalpy at 298.15 K (Hartree): -403.10952
Free energy at 298.15 K (Hartree): -403.149907
Heat capacity at 298.15 K (cal/mol K): 31.757
Atomization energy at 0 K (kcal/mol): -1907.2288917851
Atomization energy at 298.15 K (kcal/mol): -1920.143027005
Atomization enthalpy at 298.15 K (kcal/mol): -1931.404303519
Atomization free energy at 298.15 K (kcal/mol): -1770.869303558