Molecule SMILES: OC1CC1C1=NCCO1
Rotational constants A, B, C (GHz): 3.63463, 1.16973, 1.00196
Dipole moment mu (Debye): 2.6825
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1210.0656
Zero-point vibrational energy (Hartree): 0.148972
Internal energy at 0 K (Hartree): -439.090042
Internal energy at 298.15 K (Hartree): -439.081992
Enthalpy at 298.15 K (Hartree): -439.081048
Free energy at 298.15 K (Hartree): -439.123431
Heat capacity at 298.15 K (cal/mol K): 30.071
Atomization energy at 0 K (kcal/mol): -1753.218730406
Atomization energy at 298.15 K (kcal/mol): -1764.164997402
Atomization enthalpy at 298.15 K (kcal/mol): -1774.240909415
Atomization free energy at 298.15 K (kcal/mol): -1631.0370805251