Molecule SMILES: CC(=NO)CC1(CC1)O
Rotational constants A, B, C (GHz): 3.03405, 0.99736, 0.8758
Dipole moment mu (Debye): 1.9997
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1399.917
Zero-point vibrational energy (Hartree): 0.16801
Internal energy at 0 K (Hartree): -440.236116
Internal energy at 298.15 K (Hartree): -440.226121
Enthalpy at 298.15 K (Hartree): -440.225176
Free energy at 298.15 K (Hartree): -440.27147
Heat capacity at 298.15 K (cal/mol K): 37.13
Atomization energy at 0 K (kcal/mol): -1844.5388601581
Atomization energy at 298.15 K (kcal/mol): -1856.041727637
Atomization enthalpy at 298.15 K (kcal/mol): -1867.303004151
Atomization free energy at 298.15 K (kcal/mol): -1710.2193036901