Molecule SMILES: CC12CCC1(O)CC2
Rotational constants A, B, C (GHz): 2.4326, 2.11138, 2.04142
Dipole moment mu (Debye): 1.1523
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 867.6997
Zero-point vibrational energy (Hartree): 0.17612
Internal energy at 0 K (Hartree): -348.987333
Internal energy at 298.15 K (Hartree): -348.978909
Enthalpy at 298.15 K (Hartree): -348.977965
Free energy at 298.15 K (Hartree): -349.020508
Heat capacity at 298.15 K (cal/mol K): 32.181
Atomization energy at 0 K (kcal/mol): -1877.553363666
Atomization energy at 298.15 K (kcal/mol): -1890.0426752931
Atomization enthalpy at 298.15 K (kcal/mol): -1901.305206825
Atomization free energy at 298.15 K (kcal/mol): -1744.8722331971