Molecule SMILES: CC(=O)C1(CC1)OC=N
Rotational constants A, B, C (GHz): 2.4226, 1.33527, 0.98001
Dipole moment mu (Debye): 1.644
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1226.7435
Zero-point vibrational energy (Hartree): 0.144621
Internal energy at 0 K (Hartree): -439.088605
Internal energy at 298.15 K (Hartree): -439.079062
Enthalpy at 298.15 K (Hartree): -439.078118
Free energy at 298.15 K (Hartree): -439.12365
Heat capacity at 298.15 K (cal/mol K): 34.18
Atomization energy at 0 K (kcal/mol): -1752.316999973
Atomization energy at 298.15 K (kcal/mol): -1762.3263960321
Atomization enthalpy at 298.15 K (kcal/mol): -1772.402308045
Atomization free energy at 298.15 K (kcal/mol): -1631.1745049961