Molecule SMILES: CC1(C)C2CC2C1CO
Rotational constants A, B, C (GHz): 2.07729, 1.51421, 1.1838
Dipole moment mu (Debye): 1.1873
Isotropic polarizability alpha (Bohr^3): 85.04
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 1195.5977
Zero-point vibrational energy (Hartree): 0.204787
Internal energy at 0 K (Hartree): -388.261188
Internal energy at 298.15 K (Hartree): -388.251522
Enthalpy at 298.15 K (Hartree): -388.250578
Free energy at 298.15 K (Hartree): -388.294933
Heat capacity at 298.15 K (cal/mol K): 37.673
Atomization energy at 0 K (kcal/mol): -2145.2091699991
Atomization energy at 298.15 K (kcal/mol): -2159.5854011891
Atomization enthalpy at 298.15 K (kcal/mol): -2172.626293227
Atomization free energy at 298.15 K (kcal/mol): -1990.3876394831