Molecule SMILES: CCC1(O)C2CCOC12
Rotational constants A, B, C (GHz): 2.67419, 1.32398, 1.15016
Dipole moment mu (Debye): 0.4862
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1185.7
Zero-point vibrational energy (Hartree): 0.182258
Internal energy at 0 K (Hartree): -424.212083
Internal energy at 298.15 K (Hartree): -424.203037
Enthalpy at 298.15 K (Hartree): -424.202093
Free energy at 298.15 K (Hartree): -424.245798
Heat capacity at 298.15 K (cal/mol K): 34.632
Atomization energy at 0 K (kcal/mol): -1978.0621077051
Atomization energy at 298.15 K (kcal/mol): -1991.049661478
Atomization enthalpy at 298.15 K (kcal/mol): -2002.904561506
Atomization free energy at 298.15 K (kcal/mol): -1836.336690019