Molecule SMILES: CC1=NON=C1C1CO1
Rotational constants A, B, C (GHz): 3.15263, 1.40057, 1.04268
Dipole moment mu (Debye): 3.4486
Isotropic polarizability alpha (Bohr^3): 67.06
HOMO energy (Hartree): -0.2866
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1096.8892
Zero-point vibrational energy (Hartree): 0.112033
Internal energy at 0 K (Hartree): -453.886515
Internal energy at 298.15 K (Hartree): -453.878696
Enthalpy at 298.15 K (Hartree): -453.877752
Free energy at 298.15 K (Hartree): -453.919492
Heat capacity at 298.15 K (cal/mol K): 28.136
Atomization energy at 0 K (kcal/mol): -1477.242154733
Atomization energy at 298.15 K (kcal/mol): -1485.667090567
Atomization enthalpy at 298.15 K (kcal/mol): -1493.964014565
Atomization free energy at 298.15 K (kcal/mol): -1374.550306883