Molecule SMILES: CC1CC(=NO)C(C)=C1
Rotational constants A, B, C (GHz): 3.06914, 1.15021, 0.87654
Dipole moment mu (Debye): 0.9649
Isotropic polarizability alpha (Bohr^3): 88.12
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.1944
Electronic spatial extent r2 (Bohr^2): 1352.7303
Zero-point vibrational energy (Hartree): 0.170044
Internal energy at 0 K (Hartree): -403.138585
Internal energy at 298.15 K (Hartree): -403.129171
Enthalpy at 298.15 K (Hartree): -403.128227
Free energy at 298.15 K (Hartree): -403.172904
Heat capacity at 298.15 K (cal/mol K): 35.39
Atomization energy at 0 K (kcal/mol): -1920.013132642
Atomization energy at 298.15 K (kcal/mol): -1931.881210359
Atomization enthalpy at 298.15 K (kcal/mol): -1943.143114382
Atomization free energy at 298.15 K (kcal/mol): -1785.3001280311