Molecule SMILES: CC(=NO)C1=CCCC1
Rotational constants A, B, C (GHz): 3.72613, 0.97275, 0.78915
Dipole moment mu (Debye): 0.4489
Isotropic polarizability alpha (Bohr^3): 89.12
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 1454.7401
Zero-point vibrational energy (Hartree): 0.170577
Internal energy at 0 K (Hartree): -403.137766
Internal energy at 298.15 K (Hartree): -403.128359
Enthalpy at 298.15 K (Hartree): -403.127415
Free energy at 298.15 K (Hartree): -403.172986
Heat capacity at 298.15 K (cal/mol K): 34.448
Atomization energy at 0 K (kcal/mol): -1919.499202771
Atomization energy at 298.15 K (kcal/mol): -1931.371673051
Atomization enthalpy at 298.15 K (kcal/mol): -1942.633577074
Atomization free energy at 298.15 K (kcal/mol): -1785.351583769