Molecule SMILES: CC1C2CC=CC12CO
Rotational constants A, B, C (GHz): 2.46418, 1.36944, 1.16675
Dipole moment mu (Debye): 1.5308
Isotropic polarizability alpha (Bohr^3): 83.42
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1178.5029
Zero-point vibrational energy (Hartree): 0.18261
Internal energy at 0 K (Hartree): -387.085207
Internal energy at 298.15 K (Hartree): -387.076141
Enthalpy at 298.15 K (Hartree): -387.075197
Free energy at 298.15 K (Hartree): -387.118938
Heat capacity at 298.15 K (cal/mol K): 34.669
Atomization energy at 0 K (kcal/mol): -2035.1221285841
Atomization energy at 298.15 K (kcal/mol): -2048.0977596861
Atomization enthalpy at 298.15 K (kcal/mol): -2059.952659714
Atomization free energy at 298.15 K (kcal/mol): -1893.6627747141