Molecule SMILES: OC1=NC=C(N1)C1CO1
Rotational constants A, B, C (GHz): 5.61402, 0.94314, 0.85088
Dipole moment mu (Debye): 3.2534
Isotropic polarizability alpha (Bohr^3): 69
HOMO energy (Hartree): -0.2026
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1292.3774
Zero-point vibrational energy (Hartree): 0.113838
Internal energy at 0 K (Hartree): -453.957873
Internal energy at 298.15 K (Hartree): -453.950114
Enthalpy at 298.15 K (Hartree): -453.949169
Free energy at 298.15 K (Hartree): -453.990828
Heat capacity at 298.15 K (cal/mol K): 28.701
Atomization energy at 0 K (kcal/mol): -1522.019941955
Atomization energy at 298.15 K (kcal/mol): -1530.482528329
Atomization enthalpy at 298.15 K (kcal/mol): -1538.778824818
Atomization free energy at 298.15 K (kcal/mol): -1419.314288907