Molecule SMILES: C1OC1C12NC1CC=C2
Rotational constants A, B, C (GHz): 4.16169, 1.24201, 1.09733
Dipole moment mu (Debye): 1.5594
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1125.124
Zero-point vibrational energy (Hartree): 0.149085
Internal energy at 0 K (Hartree): -401.90469
Internal energy at 298.15 K (Hartree): -401.897258
Enthalpy at 298.15 K (Hartree): -401.896314
Free energy at 298.15 K (Hartree): -401.936654
Heat capacity at 298.15 K (cal/mol K): 29.274
Atomization energy at 0 K (kcal/mol): -1773.584535001
Atomization energy at 298.15 K (kcal/mol): -1784.919230068
Atomization enthalpy at 298.15 K (kcal/mol): -1794.995142081
Atomization free energy at 298.15 K (kcal/mol): -1650.764708467