Molecule SMILES: COC1=NC(CN1)C=O
Rotational constants A, B, C (GHz): 3.60294, 1.05691, 0.91927
Dipole moment mu (Debye): 3.0124
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1278.8209
Zero-point vibrational energy (Hartree): 0.136109
Internal energy at 0 K (Hartree): -455.165473
Internal energy at 298.15 K (Hartree): -455.156656
Enthalpy at 298.15 K (Hartree): -455.155712
Free energy at 298.15 K (Hartree): -455.19979
Heat capacity at 298.15 K (cal/mol K): 31.016
Atomization energy at 0 K (kcal/mol): -1651.9481904411
Atomization energy at 298.15 K (kcal/mol): -1661.5239777811
Atomization enthalpy at 298.15 K (kcal/mol): -1671.006893789
Atomization free energy at 298.15 K (kcal/mol): -1536.7262428791