Molecule SMILES: CC1CC(C=C1)C1CO1
Rotational constants A, B, C (GHz): 4.25362, 0.98083, 0.90859
Dipole moment mu (Debye): 1.6517
Isotropic polarizability alpha (Bohr^3): 84.1
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1367.2513
Zero-point vibrational energy (Hartree): 0.183009
Internal energy at 0 K (Hartree): -387.079845
Internal energy at 298.15 K (Hartree): -387.071095
Enthalpy at 298.15 K (Hartree): -387.070151
Free energy at 298.15 K (Hartree): -387.114081
Heat capacity at 298.15 K (cal/mol K): 33.006
Atomization energy at 0 K (kcal/mol): -2031.757425326
Atomization energy at 298.15 K (kcal/mol): -2044.9313492721
Atomization enthalpy at 298.15 K (kcal/mol): -2056.7862493
Atomization free energy at 298.15 K (kcal/mol): -1890.6149635011