Molecule SMILES: OC1=C(NC=C1)C1CN1
Rotational constants A, B, C (GHz): 2.93985, 1.4117, 1.00807
Dipole moment mu (Debye): 1.239
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.1929
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1147.3724
Zero-point vibrational energy (Hartree): 0.137969
Internal energy at 0 K (Hartree): -418.005906
Internal energy at 298.15 K (Hartree): -417.997769
Enthalpy at 298.15 K (Hartree): -417.996825
Free energy at 298.15 K (Hartree): -418.038822
Heat capacity at 298.15 K (cal/mol K): 31.031
Atomization energy at 0 K (kcal/mol): -1688.494314601
Atomization energy at 298.15 K (kcal/mol): -1698.4974355701
Atomization enthalpy at 298.15 K (kcal/mol): -1707.980351578
Atomization free energy at 298.15 K (kcal/mol): -1572.649250602