Molecule SMILES: OC1C2C1C1C=CCC21
Rotational constants A, B, C (GHz): 3.24817, 1.34198, 1.30931
Dipole moment mu (Debye): 1.6025
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1060.0404
Zero-point vibrational energy (Hartree): 0.160775
Internal energy at 0 K (Hartree): -385.856003
Internal energy at 298.15 K (Hartree): -385.848536
Enthalpy at 298.15 K (Hartree): -385.847592
Free energy at 298.15 K (Hartree): -385.887654
Heat capacity at 298.15 K (cal/mol K): 30.251
Atomization energy at 0 K (kcal/mol): -1891.637175662
Atomization energy at 298.15 K (kcal/mol): -1903.8390881671
Atomization enthalpy at 298.15 K (kcal/mol): -1914.507996185
Atomization free energy at 298.15 K (kcal/mol): -1762.2435648441