Molecule SMILES: CC(=NO)C1CC1
Rotational constants A, B, C (GHz): 4.9656, 1.81417, 1.48451
Dipole moment mu (Debye): 0.6127
Isotropic polarizability alpha (Bohr^3): 64.26
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 847.5087
Zero-point vibrational energy (Hartree): 0.135269
Internal energy at 0 K (Hartree): -325.72807
Internal energy at 298.15 K (Hartree): -325.720165
Enthalpy at 298.15 K (Hartree): -325.719221
Free energy at 298.15 K (Hartree): -325.760836
Heat capacity at 298.15 K (cal/mol K): 28.125
Atomization energy at 0 K (kcal/mol): -1470.449997317
Atomization energy at 298.15 K (kcal/mol): -1479.709520121
Atomization enthalpy at 298.15 K (kcal/mol): -1488.600695142
Atomization free energy at 298.15 K (kcal/mol): -1366.387669811