Molecule SMILES: N=C1CCC=CCCO1
Rotational constants A, B, C (GHz): 2.11218, 1.81138, 1.24825
Dipole moment mu (Debye): 2.1275
Isotropic polarizability alpha (Bohr^3): 81.15
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1082.8515
Zero-point vibrational energy (Hartree): 0.173034
Internal energy at 0 K (Hartree): -403.160605
Internal energy at 298.15 K (Hartree): -403.152491
Enthalpy at 298.15 K (Hartree): -403.151547
Free energy at 298.15 K (Hartree): -403.193037
Heat capacity at 298.15 K (cal/mol K): 32.043
Atomization energy at 0 K (kcal/mol): -1933.830880822
Atomization energy at 298.15 K (kcal/mol): -1946.5147202391
Atomization enthalpy at 298.15 K (kcal/mol): -1957.776624262
Atomization free energy at 298.15 K (kcal/mol): -1797.933766728