Molecule SMILES: N=COC1CC1CC#C
Rotational constants A, B, C (GHz): 4.08845, 0.7515, 0.69397
Dipole moment mu (Debye): 3.218
Isotropic polarizability alpha (Bohr^3): 80.9
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1620.7947
Zero-point vibrational energy (Hartree): 0.145276
Internal energy at 0 K (Hartree): -401.891194
Internal energy at 298.15 K (Hartree): -401.881601
Enthalpy at 298.15 K (Hartree): -401.880657
Free energy at 298.15 K (Hartree): -401.926945
Heat capacity at 298.15 K (cal/mol K): 34.18
Atomization energy at 0 K (kcal/mol): -1765.115673537
Atomization energy at 298.15 K (kcal/mol): -1775.094321655
Atomization enthalpy at 298.15 K (kcal/mol): -1785.170233668
Atomization free energy at 298.15 K (kcal/mol): -1644.672223586