Molecule SMILES: CC1CN2C=C(O)N=C12
Rotational constants A, B, C (GHz): 4.19978, 1.17826, 0.98073
Dipole moment mu (Debye): 3.1034
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.1914
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1197.6047
Zero-point vibrational energy (Hartree): 0.137466
Internal energy at 0 K (Hartree): -418.015795
Internal energy at 298.15 K (Hartree): -418.007774
Enthalpy at 298.15 K (Hartree): -418.00683
Free energy at 298.15 K (Hartree): -418.04896
Heat capacity at 298.15 K (cal/mol K): 30.111
Atomization energy at 0 K (kcal/mol): -1694.6997511021
Atomization energy at 298.15 K (kcal/mol): -1704.775663115
Atomization enthalpy at 298.15 K (kcal/mol): -1714.258579123
Atomization free energy at 298.15 K (kcal/mol): -1579.0109368441