Molecule SMILES: CC1(CC(=O)C1)OC=N
Rotational constants A, B, C (GHz): 3.69763, 0.93512, 0.87496
Dipole moment mu (Debye): 2.7669
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1353.7806
Zero-point vibrational energy (Hartree): 0.144576
Internal energy at 0 K (Hartree): -439.092115
Internal energy at 298.15 K (Hartree): -439.082941
Enthalpy at 298.15 K (Hartree): -439.081997
Free energy at 298.15 K (Hartree): -439.126557
Heat capacity at 298.15 K (cal/mol K): 33.765
Atomization energy at 0 K (kcal/mol): -1754.5195565631
Atomization energy at 298.15 K (kcal/mol): -1764.760503443
Atomization enthalpy at 298.15 K (kcal/mol): -1774.8364154561
Atomization free energy at 298.15 K (kcal/mol): -1632.998673659