Molecule SMILES: COC1C=CN(C)C1=O
Rotational constants A, B, C (GHz): 3.30066, 1.22491, 0.94337
Dipole moment mu (Debye): 3.6651
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 1259.5623
Zero-point vibrational energy (Hartree): 0.146501
Internal energy at 0 K (Hartree): -439.107276
Internal energy at 298.15 K (Hartree): -439.097986
Enthalpy at 298.15 K (Hartree): -439.097041
Free energy at 298.15 K (Hartree): -439.141886
Heat capacity at 298.15 K (cal/mol K): 32.735
Atomization energy at 0 K (kcal/mol): -1764.0332205121
Atomization energy at 298.15 K (kcal/mol): -1774.2013763481
Atomization enthalpy at 298.15 K (kcal/mol): -1784.276660852
Atomization free energy at 298.15 K (kcal/mol): -1642.6177591201