Molecule SMILES: N=C1CCCC(O1)C#C
Rotational constants A, B, C (GHz): 2.89642, 1.25777, 0.92137
Dipole moment mu (Debye): 3.0396
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1251.3522
Zero-point vibrational energy (Hartree): 0.148045
Internal energy at 0 K (Hartree): -401.934366
Internal energy at 298.15 K (Hartree): -401.925965
Enthalpy at 298.15 K (Hartree): -401.925021
Free energy at 298.15 K (Hartree): -401.967615
Heat capacity at 298.15 K (cal/mol K): 32.054
Atomization energy at 0 K (kcal/mol): -1792.206492085
Atomization energy at 298.15 K (kcal/mol): -1802.9331309311
Atomization enthalpy at 298.15 K (kcal/mol): -1813.009042944
Atomization free energy at 298.15 K (kcal/mol): -1670.1930146161