Molecule SMILES: CC(C)C(C)C1CCO1
Rotational constants A, B, C (GHz): 2.8984, 0.99966, 0.88533
Dipole moment mu (Debye): 1.4548
Isotropic polarizability alpha (Bohr^3): 88.9
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 1482.8384
Zero-point vibrational energy (Hartree): 0.227843
Internal energy at 0 K (Hartree): -389.480797
Internal energy at 298.15 K (Hartree): -389.470204
Enthalpy at 298.15 K (Hartree): -389.46926
Free energy at 298.15 K (Hartree): -389.517215
Heat capacity at 298.15 K (cal/mol K): 39.158
Atomization energy at 0 K (kcal/mol): -2282.6731740661
Atomization energy at 298.15 K (kcal/mol): -2298.2448099011
Atomization enthalpy at 298.15 K (kcal/mol): -2312.471693949
Atomization free energy at 298.15 K (kcal/mol): -2116.1580133351