Molecule SMILES: CNC12CN=C3OC1C23
Rotational constants A, B, C (GHz): 3.40082, 1.46006, 1.23209
Dipole moment mu (Debye): 4.3394
Isotropic polarizability alpha (Bohr^3): 74
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.1693
Electronic spatial extent r2 (Bohr^2): 1032.9966
Zero-point vibrational energy (Hartree): 0.134156
Internal energy at 0 K (Hartree): -417.850564
Internal energy at 298.15 K (Hartree): -417.842558
Enthalpy at 298.15 K (Hartree): -417.841614
Free energy at 298.15 K (Hartree): -417.882986
Heat capacity at 298.15 K (cal/mol K): 30.823
Atomization energy at 0 K (kcal/mol): -1591.015811523
Atomization energy at 298.15 K (kcal/mol): -1601.101136171
Atomization enthalpy at 298.15 K (kcal/mol): -1610.584052179
Atomization free energy at 298.15 K (kcal/mol): -1474.860758078