Molecule SMILES: ON=C1C2C3CC1N23
Rotational constants A, B, C (GHz): 5.28548, 1.70189, 1.50806
Dipole moment mu (Debye): 1.4924
Isotropic polarizability alpha (Bohr^3): 65.17
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 824.3801
Zero-point vibrational energy (Hartree): 0.108193
Internal energy at 0 K (Hartree): -378.609493
Internal energy at 298.15 K (Hartree): -378.603215
Enthalpy at 298.15 K (Hartree): -378.602271
Free energy at 298.15 K (Hartree): -378.639805
Heat capacity at 298.15 K (cal/mol K): 24.441
Atomization energy at 0 K (kcal/mol): -1343.932260246
Atomization energy at 298.15 K (kcal/mol): -1352.435634705
Atomization enthalpy at 298.15 K (kcal/mol): -1360.140190207
Atomization free energy at 298.15 K (kcal/mol): -1248.9512429881