Molecule SMILES: CN=C1NC=CC11CO1
Rotational constants A, B, C (GHz): 2.52449, 1.64591, 1.07442
Dipole moment mu (Debye): 3.5487
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2078
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1117.4348
Zero-point vibrational energy (Hartree): 0.135432
Internal energy at 0 K (Hartree): -417.994003
Internal energy at 298.15 K (Hartree): -417.985535
Enthalpy at 298.15 K (Hartree): -417.984591
Free energy at 298.15 K (Hartree): -418.027125
Heat capacity at 298.15 K (cal/mol K): 31.421
Atomization energy at 0 K (kcal/mol): -1681.025074974
Atomization energy at 298.15 K (kcal/mol): -1690.8204904641
Atomization enthalpy at 298.15 K (kcal/mol): -1700.303406472
Atomization free energy at 298.15 K (kcal/mol): -1565.309277829