Molecule SMILES: CC1OC2CC1C1NC21
Rotational constants A, B, C (GHz): 2.92664, 1.71117, 1.52601
Dipole moment mu (Debye): 1.4827
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 965.1157
Zero-point vibrational energy (Hartree): 0.174495
Internal energy at 0 K (Hartree): -403.128404
Internal energy at 298.15 K (Hartree): -403.121438
Enthalpy at 298.15 K (Hartree): -403.120494
Free energy at 298.15 K (Hartree): -403.159322
Heat capacity at 298.15 K (cal/mol K): 29.54
Atomization energy at 0 K (kcal/mol): -1913.6244635131
Atomization energy at 298.15 K (kcal/mol): -1927.0286832621
Atomization enthalpy at 298.15 K (kcal/mol): -1938.290587285
Atomization free energy at 298.15 K (kcal/mol): -1776.777300793