Molecule SMILES: CC1COCC(C1)=NO
Rotational constants A, B, C (GHz): 3.1467, 1.09131, 0.85729
Dipole moment mu (Debye): 1.2786
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1362.397
Zero-point vibrational energy (Hartree): 0.171083
Internal energy at 0 K (Hartree): -440.255403
Internal energy at 298.15 K (Hartree): -440.246485
Enthalpy at 298.15 K (Hartree): -440.245541
Free energy at 298.15 K (Hartree): -440.288873
Heat capacity at 298.15 K (cal/mol K): 34.062
Atomization energy at 0 K (kcal/mol): -1856.6416262411
Atomization energy at 298.15 K (kcal/mol): -1868.820320913
Atomization enthalpy at 298.15 K (kcal/mol): -1880.082224936
Atomization free energy at 298.15 K (kcal/mol): -1721.1398428171