Molecule SMILES: CC1=C(CC2NC12)C=O
Rotational constants A, B, C (GHz): 2.59917, 1.43727, 1.00122
Dipole moment mu (Debye): 4.5139
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.1889
Electronic spatial extent r2 (Bohr^2): 1181.3879
Zero-point vibrational energy (Hartree): 0.147872
Internal energy at 0 K (Hartree): -401.95281
Internal energy at 298.15 K (Hartree): -401.944555
Enthalpy at 298.15 K (Hartree): -401.943611
Free energy at 298.15 K (Hartree): -401.985651
Heat capacity at 298.15 K (cal/mol K): 31.129
Atomization energy at 0 K (kcal/mol): -1803.780268081
Atomization energy at 298.15 K (kcal/mol): -1814.598523241
Atomization enthalpy at 298.15 K (kcal/mol): -1824.674435254
Atomization free energy at 298.15 K (kcal/mol): -1681.5107669401