Molecule SMILES: N=COC1(CCC1)C#C
Rotational constants A, B, C (GHz): 2.44404, 1.27901, 0.99087
Dipole moment mu (Debye): 3.3954
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1245.8882
Zero-point vibrational energy (Hartree): 0.145616
Internal energy at 0 K (Hartree): -401.897246
Internal energy at 298.15 K (Hartree): -401.88803
Enthalpy at 298.15 K (Hartree): -401.887085
Free energy at 298.15 K (Hartree): -401.931766
Heat capacity at 298.15 K (cal/mol K): 33.739
Atomization energy at 0 K (kcal/mol): -1768.913358005
Atomization energy at 298.15 K (kcal/mol): -1779.128577016
Atomization enthalpy at 298.15 K (kcal/mol): -1789.20386152
Atomization free energy at 298.15 K (kcal/mol): -1647.697444475