Molecule SMILES: C1C2CC3CCC2C1O3
Rotational constants A, B, C (GHz): 2.65983, 1.92128, 1.80271
Dipole moment mu (Debye): 1.4521
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 915.7169
Zero-point vibrational energy (Hartree): 0.187806
Internal energy at 0 K (Hartree): -387.10126
Internal energy at 298.15 K (Hartree): -387.094754
Enthalpy at 298.15 K (Hartree): -387.093809
Free energy at 298.15 K (Hartree): -387.131686
Heat capacity at 298.15 K (cal/mol K): 28.342
Atomization energy at 0 K (kcal/mol): -2045.1955305611
Atomization energy at 298.15 K (kcal/mol): -2059.7775847031
Atomization enthalpy at 298.15 K (kcal/mol): -2071.631857222
Atomization free energy at 298.15 K (kcal/mol): -1901.6622594461