Molecule SMILES: CC1(CC(=NO)CO1)C
Rotational constants A, B, C (GHz): 3.6237, 1.0134, 0.97132
Dipole moment mu (Debye): 0.9692
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1309.3084
Zero-point vibrational energy (Hartree): 0.168823
Internal energy at 0 K (Hartree): -440.261999
Internal energy at 298.15 K (Hartree): -440.252573
Enthalpy at 298.15 K (Hartree): -440.251629
Free energy at 298.15 K (Hartree): -440.295873
Heat capacity at 298.15 K (cal/mol K): 35.854
Atomization energy at 0 K (kcal/mol): -1860.7806756051
Atomization energy at 298.15 K (kcal/mol): -1872.6405957051
Atomization enthalpy at 298.15 K (kcal/mol): -1883.902499728
Atomization free energy at 298.15 K (kcal/mol): -1725.5324058171