Molecule SMILES: CC(=NO)CC1CC1
Rotational constants A, B, C (GHz): 5.21008, 1.00949, 0.90983
Dipole moment mu (Debye): 0.6798
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1289.3681
Zero-point vibrational energy (Hartree): 0.163655
Internal energy at 0 K (Hartree): -365.01517
Internal energy at 298.15 K (Hartree): -365.005973
Enthalpy at 298.15 K (Hartree): -365.005029
Free energy at 298.15 K (Hartree): -365.050046
Heat capacity at 298.15 K (cal/mol K): 32.984
Atomization energy at 0 K (kcal/mol): -1746.4171603551
Atomization energy at 298.15 K (kcal/mol): -1757.5322272721
Atomization enthalpy at 298.15 K (kcal/mol): -1768.201762799
Atomization free energy at 298.15 K (kcal/mol): -1621.1807966621