Molecule SMILES: CN1C(CO)C1C1CN1
Rotational constants A, B, C (GHz): 2.9101, 1.00168, 0.86798
Dipole moment mu (Debye): 1.3438
Isotropic polarizability alpha (Bohr^3): 80.32
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1407.5046
Zero-point vibrational energy (Hartree): 0.182075
Internal energy at 0 K (Hartree): -420.328122
Internal energy at 298.15 K (Hartree): -420.318276
Enthalpy at 298.15 K (Hartree): -420.317332
Free energy at 298.15 K (Hartree): -420.363439
Heat capacity at 298.15 K (cal/mol K): 35.739
Atomization energy at 0 K (kcal/mol): -1890.002514717
Atomization energy at 298.15 K (kcal/mol): -1902.487433781
Atomization enthalpy at 298.15 K (kcal/mol): -1914.342333809
Atomization free energy at 298.15 K (kcal/mol): -1748.922176283