Molecule SMILES: CC(=NO)C#CC1CC1
Rotational constants A, B, C (GHz): 4.80141, 0.61303, 0.56993
Dipole moment mu (Debye): 1.0681
Isotropic polarizability alpha (Bohr^3): 92.95
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 1945.1994
Zero-point vibrational energy (Hartree): 0.145206
Internal energy at 0 K (Hartree): -401.873903
Internal energy at 298.15 K (Hartree): -401.863886
Enthalpy at 298.15 K (Hartree): -401.862942
Free energy at 298.15 K (Hartree): -401.910952
Heat capacity at 298.15 K (cal/mol K): 35.15
Atomization energy at 0 K (kcal/mol): -1754.265415418
Atomization energy at 298.15 K (kcal/mol): -1763.97799972
Atomization enthalpy at 298.15 K (kcal/mol): -1774.053911733
Atomization free energy at 298.15 K (kcal/mol): -1634.636472149