Molecule SMILES: CC1CCCC1=NO
Rotational constants A, B, C (GHz): 2.84762, 1.81747, 1.17249
Dipole moment mu (Debye): 0.7843
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1040.9074
Zero-point vibrational energy (Hartree): 0.165695
Internal energy at 0 K (Hartree): -365.049473
Internal energy at 298.15 K (Hartree): -365.041233
Enthalpy at 298.15 K (Hartree): -365.040289
Free energy at 298.15 K (Hartree): -365.082007
Heat capacity at 298.15 K (cal/mol K): 31.236
Atomization energy at 0 K (kcal/mol): -1767.942601582
Atomization energy at 298.15 K (kcal/mol): -1779.658194612
Atomization enthalpy at 298.15 K (kcal/mol): -1790.327730139
Atomization free energy at 298.15 K (kcal/mol): -1641.2366118111