Molecule SMILES: O=C1CC23CC12N=CN3
Rotational constants A, B, C (GHz): 3.13375, 1.74597, 1.52213
Dipole moment mu (Debye): 5.3498
Isotropic polarizability alpha (Bohr^3): 69.39
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 885.5687
Zero-point vibrational energy (Hartree): 0.11404
Internal energy at 0 K (Hartree): -416.778786
Internal energy at 298.15 K (Hartree): -416.772041
Enthalpy at 298.15 K (Hartree): -416.771097
Free energy at 298.15 K (Hartree): -416.809741
Heat capacity at 298.15 K (cal/mol K): 27.1
Atomization energy at 0 K (kcal/mol): -1546.3170904351
Atomization energy at 298.15 K (kcal/mol): -1555.4165984441
Atomization enthalpy at 298.15 K (kcal/mol): -1563.713522442
Atomization free energy at 298.15 K (kcal/mol): -1442.612443059