Molecule SMILES: CCC1C(O)CC1=NO
Rotational constants A, B, C (GHz): 1.93825, 1.34954, 0.85824
Dipole moment mu (Debye): 1.5577
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1366.3099
Zero-point vibrational energy (Hartree): 0.168557
Internal energy at 0 K (Hartree): -440.232533
Internal energy at 298.15 K (Hartree): -440.222516
Enthalpy at 298.15 K (Hartree): -440.221572
Free energy at 298.15 K (Hartree): -440.267784
Heat capacity at 298.15 K (cal/mol K): 36.661
Atomization energy at 0 K (kcal/mol): -1842.2904954111
Atomization energy at 298.15 K (kcal/mol): -1853.779557692
Atomization enthalpy at 298.15 K (kcal/mol): -1865.041461715
Atomization free energy at 298.15 K (kcal/mol): -1707.9063055161