Molecule SMILES: CC1=CC2C3OC1(C)C23
Rotational constants A, B, C (GHz): 2.56749, 1.97272, 1.41151
Dipole moment mu (Debye): 1.321
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 983.1786
Zero-point vibrational energy (Hartree): 0.158583
Internal energy at 0 K (Hartree): -385.860015
Internal energy at 298.15 K (Hartree): -385.852157
Enthalpy at 298.15 K (Hartree): -385.851213
Free energy at 298.15 K (Hartree): -385.891728
Heat capacity at 298.15 K (cal/mol K): 31.767
Atomization energy at 0 K (kcal/mol): -1894.15474177
Atomization energy at 298.15 K (kcal/mol): -1906.111298256
Atomization enthalpy at 298.15 K (kcal/mol): -1916.780206274
Atomization free energy at 298.15 K (kcal/mol): -1764.8000365101