Molecule SMILES: CC12C3N=CN1CC23O
Rotational constants A, B, C (GHz): 2.48092, 1.8686, 1.59561
Dipole moment mu (Debye): 1.3613
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 923.3443
Zero-point vibrational energy (Hartree): 0.136317
Internal energy at 0 K (Hartree): -417.954104
Internal energy at 298.15 K (Hartree): -417.94649
Enthalpy at 298.15 K (Hartree): -417.945546
Free energy at 298.15 K (Hartree): -417.98568
Heat capacity at 298.15 K (cal/mol K): 30.018
Atomization energy at 0 K (kcal/mol): -1655.988093383
Atomization energy at 298.15 K (kcal/mol): -1666.319401559
Atomization enthalpy at 298.15 K (kcal/mol): -1675.802317567
Atomization free energy at 298.15 K (kcal/mol): -1539.302167324