Molecule SMILES: CC1(CCCCC1)O
Rotational constants A, B, C (GHz): 3.10309, 1.73554, 1.49847
Dipole moment mu (Debye): 1.2452
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 983.2754
Zero-point vibrational energy (Hartree): 0.20147
Internal energy at 0 K (Hartree): -350.23888
Internal energy at 298.15 K (Hartree): -350.230581
Enthalpy at 298.15 K (Hartree): -350.229637
Free energy at 298.15 K (Hartree): -350.27065
Heat capacity at 298.15 K (cal/mol K): 33.477
Atomization energy at 0 K (kcal/mol): -2035.058750175
Atomization energy at 298.15 K (kcal/mol): -2049.403605915
Atomization enthalpy at 298.15 K (kcal/mol): -2061.852129457
Atomization free energy at 298.15 K (kcal/mol): -1888.125007789