Molecule SMILES: O=CC(C#C)N1CC1
Rotational constants A, B, C (GHz): 2.83336, 1.74136, 1.23003
Dipole moment mu (Debye): 3.2692
Isotropic polarizability alpha (Bohr^3): 68.01
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 976.3024
Zero-point vibrational energy (Hartree): 0.116017
Internal energy at 0 K (Hartree): -362.59071
Internal energy at 298.15 K (Hartree): -362.582372
Enthalpy at 298.15 K (Hartree): -362.581427
Free energy at 298.15 K (Hartree): -362.624152
Heat capacity at 298.15 K (cal/mol K): 29.369
Atomization energy at 0 K (kcal/mol): -1480.7499300431
Atomization energy at 298.15 K (kcal/mol): -1488.8498162151
Atomization enthalpy at 298.15 K (kcal/mol): -1497.146740213
Atomization free energy at 298.15 K (kcal/mol): -1381.3556419881