Molecule SMILES: CC1OCC=CC=C1
Rotational constants A, B, C (GHz): 3.40413, 1.95482, 1.31317
Dipole moment mu (Debye): 0.9788
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 950.5423
Zero-point vibrational energy (Hartree): 0.154584
Internal energy at 0 K (Hartree): -347.808496
Internal energy at 298.15 K (Hartree): -347.800995
Enthalpy at 298.15 K (Hartree): -347.800051
Free energy at 298.15 K (Hartree): -347.8403
Heat capacity at 298.15 K (cal/mol K): 28.88
Atomization energy at 0 K (kcal/mol): -1765.674156547
Atomization energy at 298.15 K (kcal/mol): -1776.965553493
Atomization enthalpy at 298.15 K (kcal/mol): -1787.042093015
Atomization free energy at 298.15 K (kcal/mol): -1645.503673011