Molecule SMILES: CC1COCCC1=NO
Rotational constants A, B, C (GHz): 2.19246, 1.49833, 0.95662
Dipole moment mu (Debye): 0.6035
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1241.7441
Zero-point vibrational energy (Hartree): 0.171459
Internal energy at 0 K (Hartree): -440.257772
Internal energy at 298.15 K (Hartree): -440.248932
Enthalpy at 298.15 K (Hartree): -440.247988
Free energy at 298.15 K (Hartree): -440.291111
Heat capacity at 298.15 K (cal/mol K): 33.907
Atomization energy at 0 K (kcal/mol): -1858.1281950621
Atomization energy at 298.15 K (kcal/mol): -1870.3558354361
Atomization enthalpy at 298.15 K (kcal/mol): -1881.617739459
Atomization free energy at 298.15 K (kcal/mol): -1722.5442079591