Molecule SMILES: CC1N=C(C)OCC1=O
Rotational constants A, B, C (GHz): 2.79166, 1.39471, 0.97978
Dipole moment mu (Debye): 2.0359
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1207.1222
Zero-point vibrational energy (Hartree): 0.146101
Internal energy at 0 K (Hartree): -439.125109
Internal energy at 298.15 K (Hartree): -439.116002
Enthalpy at 298.15 K (Hartree): -439.115057
Free energy at 298.15 K (Hartree): -439.159617
Heat capacity at 298.15 K (cal/mol K): 32.801
Atomization energy at 0 K (kcal/mol): -1775.2235885091
Atomization energy at 298.15 K (kcal/mol): -1785.506578492
Atomization enthalpy at 298.15 K (kcal/mol): -1795.581862996
Atomization free energy at 298.15 K (kcal/mol): -1653.744121199