Molecule SMILES: CC1=CN=C(O1)C1CO1
Rotational constants A, B, C (GHz): 5.32101, 0.98252, 0.88059
Dipole moment mu (Debye): 2.6562
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1310.2136
Zero-point vibrational energy (Hartree): 0.12434
Internal energy at 0 K (Hartree): -437.899664
Internal energy at 298.15 K (Hartree): -437.891608
Enthalpy at 298.15 K (Hartree): -437.890664
Free energy at 298.15 K (Hartree): -437.933189
Heat capacity at 298.15 K (cal/mol K): 28.841
Atomization energy at 0 K (kcal/mol): -1634.097441918
Atomization energy at 298.15 K (kcal/mol): -1643.2628383721
Atomization enthalpy at 298.15 K (kcal/mol): -1652.152758375
Atomization free energy at 298.15 K (kcal/mol): -1525.372095033