Molecule SMILES: CC1(CCCC1)O
Rotational constants A, B, C (GHz): 4.04236, 2.23226, 2.08954
Dipole moment mu (Debye): 1.2861
Isotropic polarizability alpha (Bohr^3): 66.51
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3274
Electronic spatial extent r2 (Bohr^2): 754.8611
Zero-point vibrational energy (Hartree): 0.172177
Internal energy at 0 K (Hartree): -310.94266
Internal energy at 298.15 K (Hartree): -310.935106
Enthalpy at 298.15 K (Hartree): -310.934161
Free energy at 298.15 K (Hartree): -310.974251
Heat capacity at 298.15 K (cal/mol K): 29.035
Atomization energy at 0 K (kcal/mol): -1753.368705057
Atomization energy at 298.15 K (kcal/mol): -1765.514769261
Atomization enthalpy at 298.15 K (kcal/mol): -1776.184304788
Atomization free energy at 298.15 K (kcal/mol): -1628.820718737