Molecule SMILES: COCc1cnccn1
Rotational constants A, B, C (GHz): 4.98244, 0.9428, 0.80076
Dipole moment mu (Debye): 1.5784
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 1402.6902
Zero-point vibrational energy (Hartree): 0.137184
Internal energy at 0 K (Hartree): -418.040948
Internal energy at 298.15 K (Hartree): -418.03269
Enthalpy at 298.15 K (Hartree): -418.031746
Free energy at 298.15 K (Hartree): -418.075001
Heat capacity at 298.15 K (cal/mol K): 29.231
Atomization energy at 0 K (kcal/mol): -1710.4834849791
Atomization energy at 298.15 K (kcal/mol): -1720.4106773591
Atomization enthalpy at 298.15 K (kcal/mol): -1729.893593367
Atomization free energy at 298.15 K (kcal/mol): -1595.351898713