Molecule SMILES: CC1(CO1)C1=NOC=C1
Rotational constants A, B, C (GHz): 3.70886, 1.27308, 1.03109
Dipole moment mu (Debye): 1.8733
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1130.9711
Zero-point vibrational energy (Hartree): 0.123823
Internal energy at 0 K (Hartree): -437.86172
Internal energy at 298.15 K (Hartree): -437.853908
Enthalpy at 298.15 K (Hartree): -437.852963
Free energy at 298.15 K (Hartree): -437.894532
Heat capacity at 298.15 K (cal/mol K): 29.115
Atomization energy at 0 K (kcal/mol): -1610.287240422
Atomization energy at 298.15 K (kcal/mol): -1619.605749072
Atomization enthalpy at 298.15 K (kcal/mol): -1628.495041566
Atomization free energy at 298.15 K (kcal/mol): -1501.11447962