Molecule SMILES: N=C1OCC1CCC#C
Rotational constants A, B, C (GHz): 3.88542, 0.80997, 0.71275
Dipole moment mu (Debye): 2.4412
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1553.4117
Zero-point vibrational energy (Hartree): 0.146732
Internal energy at 0 K (Hartree): -401.915173
Internal energy at 298.15 K (Hartree): -401.906097
Enthalpy at 298.15 K (Hartree): -401.905152
Free energy at 298.15 K (Hartree): -401.949816
Heat capacity at 298.15 K (cal/mol K): 33.017
Atomization energy at 0 K (kcal/mol): -1780.162711848
Atomization energy at 298.15 K (kcal/mol): -1790.465782119
Atomization enthalpy at 298.15 K (kcal/mol): -1800.541066623
Atomization free energy at 298.15 K (kcal/mol): -1659.023981925