Molecule SMILES: O=CN1C2CCC12C#C
Rotational constants A, B, C (GHz): 2.06108, 1.72768, 1.0483
Dipole moment mu (Debye): 3.4137
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1128.9027
Zero-point vibrational energy (Hartree): 0.12268
Internal energy at 0 K (Hartree): -400.688319
Internal energy at 298.15 K (Hartree): -400.680026
Enthalpy at 298.15 K (Hartree): -400.679082
Free energy at 298.15 K (Hartree): -400.721339
Heat capacity at 298.15 K (cal/mol K): 30.944
Atomization energy at 0 K (kcal/mol): -1638.152405076
Atomization energy at 298.15 K (kcal/mol): -1647.169709406
Atomization enthalpy at 298.15 K (kcal/mol): -1656.059629409
Atomization free energy at 298.15 K (kcal/mol): -1529.366189818