Molecule SMILES: N=C1CCC(O1)C#C
Rotational constants A, B, C (GHz): 3.94831, 1.58085, 1.3859
Dipole moment mu (Debye): 2.9421
Isotropic polarizability alpha (Bohr^3): 67.91
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 918.1805
Zero-point vibrational energy (Hartree): 0.119305
Internal energy at 0 K (Hartree): -362.649501
Internal energy at 298.15 K (Hartree): -362.642234
Enthalpy at 298.15 K (Hartree): -362.64129
Free energy at 298.15 K (Hartree): -362.681259
Heat capacity at 298.15 K (cal/mol K): 27.293
Atomization energy at 0 K (kcal/mol): -1517.641811662
Atomization energy at 298.15 K (kcal/mol): -1526.413759973
Atomization enthalpy at 298.15 K (kcal/mol): -1534.71131148
Atomization free energy at 298.15 K (kcal/mol): -1417.190798451