Molecule SMILES: CCC1(O)C2CCC12C
Rotational constants A, B, C (GHz): 2.31528, 1.45963, 1.11378
Dipole moment mu (Debye): 1.1739
Isotropic polarizability alpha (Bohr^3): 86.01
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1231.2664
Zero-point vibrational energy (Hartree): 0.204289
Internal energy at 0 K (Hartree): -388.268037
Internal energy at 298.15 K (Hartree): -388.258158
Enthalpy at 298.15 K (Hartree): -388.257213
Free energy at 298.15 K (Hartree): -388.302108
Heat capacity at 298.15 K (cal/mol K): 38.189
Atomization energy at 0 K (kcal/mol): -2149.50697914
Atomization energy at 298.15 K (kcal/mol): -2163.749550913
Atomization enthalpy at 298.15 K (kcal/mol): -2176.789815442
Atomization free energy at 298.15 K (kcal/mol): -1994.890016558