Molecule SMILES: CC1=C(ON=C1)C1CO1
Rotational constants A, B, C (GHz): 2.96672, 1.34805, 0.99262
Dipole moment mu (Debye): 3.6597
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1171.2269
Zero-point vibrational energy (Hartree): 0.123929
Internal energy at 0 K (Hartree): -437.858614
Internal energy at 298.15 K (Hartree): -437.85046
Enthalpy at 298.15 K (Hartree): -437.849516
Free energy at 298.15 K (Hartree): -437.892472
Heat capacity at 298.15 K (cal/mol K): 28.997
Atomization energy at 0 K (kcal/mol): -1608.338197468
Atomization energy at 298.15 K (kcal/mol): -1617.44209804
Atomization enthalpy at 298.15 K (kcal/mol): -1626.332018043
Atomization free energy at 298.15 K (kcal/mol): -1499.82181108