Molecule SMILES: COC12CC1OC2=NC
Rotational constants A, B, C (GHz): 2.52732, 1.40508, 1.00438
Dipole moment mu (Debye): 1.6483
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1219.6051
Zero-point vibrational energy (Hartree): 0.14539
Internal energy at 0 K (Hartree): -439.031501
Internal energy at 298.15 K (Hartree): -439.022275
Enthalpy at 298.15 K (Hartree): -439.021331
Free energy at 298.15 K (Hartree): -439.065967
Heat capacity at 298.15 K (cal/mol K): 32.899
Atomization energy at 0 K (kcal/mol): -1716.4837260371
Atomization energy at 298.15 K (kcal/mol): -1726.692042449
Atomization enthalpy at 298.15 K (kcal/mol): -1736.767954462
Atomization free energy at 298.15 K (kcal/mol): -1594.9779033491