Molecule SMILES: CCC1(CC1O)C1CO1
Rotational constants A, B, C (GHz): 2.01313, 1.46038, 0.99769
Dipole moment mu (Debye): 1.2463
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3329
Electronic spatial extent r2 (Bohr^2): 1261.8517
Zero-point vibrational energy (Hartree): 0.180453
Internal energy at 0 K (Hartree): -424.186521
Internal energy at 298.15 K (Hartree): -424.176746
Enthalpy at 298.15 K (Hartree): -424.175802
Free energy at 298.15 K (Hartree): -424.221145
Heat capacity at 298.15 K (cal/mol K): 36.359
Atomization energy at 0 K (kcal/mol): -1962.0217226471
Atomization energy at 298.15 K (kcal/mol): -1974.551822359
Atomization enthalpy at 298.15 K (kcal/mol): -1986.406722387
Atomization free energy at 298.15 K (kcal/mol): -1820.866710642