Molecule SMILES: CC(=NO)C1CC1C#N
Rotational constants A, B, C (GHz): 2.36809, 1.31972, 0.9118
Dipole moment mu (Debye): 4.4735
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1260.343
Zero-point vibrational energy (Hartree): 0.134066
Internal energy at 0 K (Hartree): -417.969081
Internal energy at 298.15 K (Hartree): -417.959532
Enthalpy at 298.15 K (Hartree): -417.958587
Free energy at 298.15 K (Hartree): -418.005067
Heat capacity at 298.15 K (cal/mol K): 33.677
Atomization energy at 0 K (kcal/mol): -1665.3862956761
Atomization energy at 298.15 K (kcal/mol): -1674.503373937
Atomization enthalpy at 298.15 K (kcal/mol): -1683.985662436
Atomization free energy at 298.15 K (kcal/mol): -1551.467684307