Molecule SMILES: CCn1cc(nn1)O
Rotational constants A, B, C (GHz): 5.66167, 1.31501, 1.15716
Dipole moment mu (Debye): 3.1899
Isotropic polarizability alpha (Bohr^3): 63.84
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1026.1587
Zero-point vibrational energy (Hartree): 0.11985
Internal energy at 0 K (Hartree): -395.984468
Internal energy at 298.15 K (Hartree): -395.976971
Enthalpy at 298.15 K (Hartree): -395.976027
Free energy at 298.15 K (Hartree): -396.016903
Heat capacity at 298.15 K (cal/mol K): 27.144
Atomization energy at 0 K (kcal/mol): -1430.285656263
Atomization energy at 298.15 K (kcal/mol): -1438.912022486
Atomization enthalpy at 298.15 K (kcal/mol): -1447.209573993
Atomization free energy at 298.15 K (kcal/mol): -1329.643252807