Molecule SMILES: OC1C2CC1C1NC21
Rotational constants A, B, C (GHz): 4.16663, 1.99465, 1.85893
Dipole moment mu (Debye): 1.7371
Isotropic polarizability alpha (Bohr^3): 66.72
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 774.3517
Zero-point vibrational energy (Hartree): 0.145017
Internal energy at 0 K (Hartree): -363.796139
Internal energy at 298.15 K (Hartree): -363.790001
Enthalpy at 298.15 K (Hartree): -363.789057
Free energy at 298.15 K (Hartree): -363.825889
Heat capacity at 298.15 K (cal/mol K): 25.961
Atomization energy at 0 K (kcal/mol): -1609.31585649
Atomization energy at 298.15 K (kcal/mol): -1620.5733679501
Atomization enthalpy at 298.15 K (kcal/mol): -1630.056911467
Atomization free energy at 298.15 K (kcal/mol): -1494.233843435