Molecule SMILES: CCn1cc(nn1)OC
Rotational constants A, B, C (GHz): 5.30562, 0.88777, 0.81428
Dipole moment mu (Debye): 3.0402
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1452.1841
Zero-point vibrational energy (Hartree): 0.14779
Internal energy at 0 K (Hartree): -435.261336
Internal energy at 298.15 K (Hartree): -435.252274
Enthalpy at 298.15 K (Hartree): -435.251329
Free energy at 298.15 K (Hartree): -435.296197
Heat capacity at 298.15 K (cal/mol K): 31.894
Atomization energy at 0 K (kcal/mol): -1699.832147213
Atomization energy at 298.15 K (kcal/mol): -1710.142747592
Atomization enthalpy at 298.15 K (kcal/mol): -1720.218032096
Atomization free energy at 298.15 K (kcal/mol): -1578.214000414