Molecule SMILES: CCC1(CCO1)C1CC1
Rotational constants A, B, C (GHz): 1.92659, 1.63434, 1.11246
Dipole moment mu (Debye): 1.5583
Isotropic polarizability alpha (Bohr^3): 84.75
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3271
Electronic spatial extent r2 (Bohr^2): 1233.0099
Zero-point vibrational energy (Hartree): 0.205385
Internal energy at 0 K (Hartree): -388.267517
Internal energy at 298.15 K (Hartree): -388.258014
Enthalpy at 298.15 K (Hartree): -388.25707
Free energy at 298.15 K (Hartree): -388.302021
Heat capacity at 298.15 K (cal/mol K): 36.005
Atomization energy at 0 K (kcal/mol): -2149.18067446
Atomization energy at 298.15 K (kcal/mol): -2163.6591896171
Atomization enthalpy at 298.15 K (kcal/mol): -2176.700081655
Atomization free energy at 298.15 K (kcal/mol): -1994.8354232751