Molecule SMILES: N#CC1CC=CCCO1
Rotational constants A, B, C (GHz): 2.3159, 1.52359, 1.29078
Dipole moment mu (Debye): 3.3812
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1070.1772
Zero-point vibrational energy (Hartree): 0.149092
Internal energy at 0 K (Hartree): -401.960346
Internal energy at 298.15 K (Hartree): -401.952171
Enthalpy at 298.15 K (Hartree): -401.951227
Free energy at 298.15 K (Hartree): -401.99326
Heat capacity at 298.15 K (cal/mol K): 30.81
Atomization energy at 0 K (kcal/mol): -1808.5091759051
Atomization energy at 298.15 K (kcal/mol): -1819.3776317851
Atomization enthalpy at 298.15 K (kcal/mol): -1829.453543798
Atomization free energy at 298.15 K (kcal/mol): -1686.2854829211