Molecule SMILES: CCC1CCC=CC1O
Rotational constants A, B, C (GHz): 2.61249, 1.24338, 0.98763
Dipole moment mu (Debye): 1.7012
Isotropic polarizability alpha (Bohr^3): 87.07
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1313.1285
Zero-point vibrational energy (Hartree): 0.20678
Internal energy at 0 K (Hartree): -388.313134
Internal energy at 298.15 K (Hartree): -388.303675
Enthalpy at 298.15 K (Hartree): -388.302731
Free energy at 298.15 K (Hartree): -388.347202
Heat capacity at 298.15 K (cal/mol K): 36.41
Atomization energy at 0 K (kcal/mol): -2177.8057525131
Atomization energy at 298.15 K (kcal/mol): -2192.3118780661
Atomization enthalpy at 298.15 K (kcal/mol): -2205.352770104
Atomization free energy at 298.15 K (kcal/mol): -2023.1869074041