Molecule SMILES: CCCOC1CC1
Rotational constants A, B, C (GHz): 9.37758, 1.06516, 1.02483
Dipole moment mu (Debye): 0.9425
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0937
HOMO-LUMO gap (Hartree): 0.3356
Electronic spatial extent r2 (Bohr^2): 1199.4664
Zero-point vibrational energy (Hartree): 0.170301
Internal energy at 0 K (Hartree): -310.899612
Internal energy at 298.15 K (Hartree): -310.891252
Enthalpy at 298.15 K (Hartree): -310.890308
Free energy at 298.15 K (Hartree): -310.932864
Heat capacity at 298.15 K (cal/mol K): 29.632
Atomization energy at 0 K (kcal/mol): -1726.355697625
Atomization energy at 298.15 K (kcal/mol): -1737.995989575
Atomization enthalpy at 298.15 K (kcal/mol): -1748.666152611
Atomization free energy at 298.15 K (kcal/mol): -1602.850003754