Molecule SMILES: CN=c1[nH]nc(n1C)O
Rotational constants A, B, C (GHz): 3.33607, 1.29458, 0.94473
Dipole moment mu (Debye): 1.7605
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.1886
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1211.8149
Zero-point vibrational energy (Hartree): 0.136083
Internal energy at 0 K (Hartree): -451.335803
Internal energy at 298.15 K (Hartree): -451.326405
Enthalpy at 298.15 K (Hartree): -451.325461
Free energy at 298.15 K (Hartree): -451.370552
Heat capacity at 298.15 K (cal/mol K): 33.001
Atomization energy at 0 K (kcal/mol): -1597.956688572
Atomization energy at 298.15 K (kcal/mol): -1607.167265674
Atomization enthalpy at 298.15 K (kcal/mol): -1616.650181682
Atomization free energy at 298.15 K (kcal/mol): -1482.645634732