Molecule SMILES: C1C2C1C1CC2CCO1
Rotational constants A, B, C (GHz): 2.53857, 1.88028, 1.75115
Dipole moment mu (Debye): 1.4521
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 933.7238
Zero-point vibrational energy (Hartree): 0.187122
Internal energy at 0 K (Hartree): -387.08097
Internal energy at 298.15 K (Hartree): -387.074285
Enthalpy at 298.15 K (Hartree): -387.073341
Free energy at 298.15 K (Hartree): -387.111514
Heat capacity at 298.15 K (cal/mol K): 29.19
Atomization energy at 0 K (kcal/mol): -2032.463372951
Atomization energy at 298.15 K (kcal/mol): -2046.9331029821
Atomization enthalpy at 298.15 K (kcal/mol): -2058.78800301
Atomization free energy at 298.15 K (kcal/mol): -1889.0041478981