Molecule SMILES: N=COC1CCC1C#C
Rotational constants A, B, C (GHz): 2.42259, 1.24346, 0.91997
Dipole moment mu (Debye): 3.4127
Isotropic polarizability alpha (Bohr^3): 80.31
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1292.248
Zero-point vibrational energy (Hartree): 0.146093
Internal energy at 0 K (Hartree): -401.897359
Internal energy at 298.15 K (Hartree): -401.888138
Enthalpy at 298.15 K (Hartree): -401.887193
Free energy at 298.15 K (Hartree): -401.932613
Heat capacity at 298.15 K (cal/mol K): 33.201
Atomization energy at 0 K (kcal/mol): -1768.984266522
Atomization energy at 298.15 K (kcal/mol): -1779.196347988
Atomization enthalpy at 298.15 K (kcal/mol): -1789.271632492
Atomization free energy at 298.15 K (kcal/mol): -1648.228944598