Molecule SMILES: N=C1CCC(CC#C)O1
Rotational constants A, B, C (GHz): 3.06075, 1.11783, 0.89639
Dipole moment mu (Debye): 3.0787
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1302.3509
Zero-point vibrational energy (Hartree): 0.147559
Internal energy at 0 K (Hartree): -401.94175
Internal energy at 298.15 K (Hartree): -401.933091
Enthalpy at 298.15 K (Hartree): -401.932147
Free energy at 298.15 K (Hartree): -401.975727
Heat capacity at 298.15 K (cal/mol K): 32.321
Atomization energy at 0 K (kcal/mol): -1796.8400185411
Atomization energy at 298.15 K (kcal/mol): -1807.4047600651
Atomization enthalpy at 298.15 K (kcal/mol): -1817.480672078
Atomization free energy at 298.15 K (kcal/mol): -1675.283367624