Molecule SMILES: N=C1CC=CCCO1
Rotational constants A, B, C (GHz): 3.29332, 2.02868, 1.37336
Dipole moment mu (Debye): 2.8638
Isotropic polarizability alpha (Bohr^3): 70.98
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 903.154
Zero-point vibrational energy (Hartree): 0.144014
Internal energy at 0 K (Hartree): -363.871329
Internal energy at 298.15 K (Hartree): -363.864011
Enthalpy at 298.15 K (Hartree): -363.863067
Free energy at 298.15 K (Hartree): -363.903335
Heat capacity at 298.15 K (cal/mol K): 27.492
Atomization energy at 0 K (kcal/mol): -1656.4982582
Atomization energy at 298.15 K (kcal/mol): -1667.01530904
Atomization enthalpy at 298.15 K (kcal/mol): -1676.498852557
Atomization free energy at 298.15 K (kcal/mol): -1542.831905449