Molecule SMILES: CCc1ccoc1C
Rotational constants A, B, C (GHz): 3.11274, 1.75368, 1.21765
Dipole moment mu (Debye): 0.6884
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2069
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1028.1823
Zero-point vibrational energy (Hartree): 0.153648
Internal energy at 0 K (Hartree): -347.848779
Internal energy at 298.15 K (Hartree): -347.840463
Enthalpy at 298.15 K (Hartree): -347.839519
Free energy at 298.15 K (Hartree): -347.882066
Heat capacity at 298.15 K (cal/mol K): 30.178
Atomization energy at 0 K (kcal/mol): -1790.952101594
Atomization energy at 298.15 K (kcal/mol): -1801.7320787051
Atomization enthalpy at 298.15 K (kcal/mol): -1811.808618227
Atomization free energy at 298.15 K (kcal/mol): -1671.7122139051