Molecule SMILES: CN1C2C3C1C2C3=O
Rotational constants A, B, C (GHz): 6.96667, 1.52487, 1.46264
Dipole moment mu (Debye): 2.7197
Isotropic polarizability alpha (Bohr^3): 65.57
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 861.1667
Zero-point vibrational energy (Hartree): 0.118629
Internal energy at 0 K (Hartree): -362.574107
Internal energy at 298.15 K (Hartree): -362.567679
Enthalpy at 298.15 K (Hartree): -362.566734
Free energy at 298.15 K (Hartree): -362.604449
Heat capacity at 298.15 K (cal/mol K): 25.101
Atomization energy at 0 K (kcal/mol): -1470.3313981161
Atomization energy at 298.15 K (kcal/mol): -1479.629826478
Atomization enthalpy at 298.15 K (kcal/mol): -1487.926750476
Atomization free energy at 298.15 K (kcal/mol): -1368.991832161