Molecule SMILES: OC1C2C1C1C3CN1C23
Rotational constants A, B, C (GHz): 5.18395, 1.23341, 1.21234
Dipole moment mu (Debye): 0.2411
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 1053.541
Zero-point vibrational energy (Hartree): 0.149564
Internal energy at 0 K (Hartree): -401.8479
Internal energy at 298.15 K (Hartree): -401.841103
Enthalpy at 298.15 K (Hartree): -401.840159
Free energy at 298.15 K (Hartree): -401.878759
Heat capacity at 298.15 K (cal/mol K): 28.217
Atomization energy at 0 K (kcal/mol): -1737.948298891
Atomization energy at 298.15 K (kcal/mol): -1749.681462173
Atomization enthalpy at 298.15 K (kcal/mol): -1759.757374186
Atomization free energy at 298.15 K (kcal/mol): -1614.435074912