Molecule SMILES: O=C1CCC(N1)C#C
Rotational constants A, B, C (GHz): 3.885, 1.53881, 1.34074
Dipole moment mu (Debye): 3.4532
Isotropic polarizability alpha (Bohr^3): 66.75
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 932.6668
Zero-point vibrational energy (Hartree): 0.119674
Internal energy at 0 K (Hartree): -362.675655
Internal energy at 298.15 K (Hartree): -362.668274
Enthalpy at 298.15 K (Hartree): -362.66733
Free energy at 298.15 K (Hartree): -362.707572
Heat capacity at 298.15 K (cal/mol K): 27.64
Atomization energy at 0 K (kcal/mol): -1534.0536820481
Atomization energy at 298.15 K (kcal/mol): -1542.754094333
Atomization enthalpy at 298.15 K (kcal/mol): -1551.05164584
Atomization free energy at 298.15 K (kcal/mol): -1433.7024427681