Molecule SMILES: CN1C=CC(CO)C1=O
Rotational constants A, B, C (GHz): 3.26916, 1.17312, 0.91303
Dipole moment mu (Debye): 2.5396
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2093
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1270.6606
Zero-point vibrational energy (Hartree): 0.147206
Internal energy at 0 K (Hartree): -439.123006
Internal energy at 298.15 K (Hartree): -439.113767
Enthalpy at 298.15 K (Hartree): -439.112823
Free energy at 298.15 K (Hartree): -439.157379
Heat capacity at 298.15 K (cal/mol K): 33.019
Atomization energy at 0 K (kcal/mol): -1773.903937082
Atomization energy at 298.15 K (kcal/mol): -1784.1040958771
Atomization enthalpy at 298.15 K (kcal/mol): -1794.18000789
Atomization free energy at 298.15 K (kcal/mol): -1652.339756057