Molecule SMILES: CC(=NO)C1(CC1)C#N
Rotational constants A, B, C (GHz): 2.60962, 1.24933, 0.95485
Dipole moment mu (Debye): 3.7291
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1231.3379
Zero-point vibrational energy (Hartree): 0.133798
Internal energy at 0 K (Hartree): -417.972653
Internal energy at 298.15 K (Hartree): -417.963066
Enthalpy at 298.15 K (Hartree): -417.962122
Free energy at 298.15 K (Hartree): -418.008267
Heat capacity at 298.15 K (cal/mol K): 34.227
Atomization energy at 0 K (kcal/mol): -1667.627757824
Atomization energy at 298.15 K (kcal/mol): -1676.720990743
Atomization enthalpy at 298.15 K (kcal/mol): -1686.203906751
Atomization free energy at 298.15 K (kcal/mol): -1553.475713107