Molecule SMILES: C1C2N1CC1=COC=C21
Rotational constants A, B, C (GHz): 4.12027, 1.52381, 1.21223
Dipole moment mu (Debye): 0.7412
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 985.1987
Zero-point vibrational energy (Hartree): 0.127861
Internal energy at 0 K (Hartree): -400.742489
Internal energy at 298.15 K (Hartree): -400.736227
Enthalpy at 298.15 K (Hartree): -400.735283
Free energy at 298.15 K (Hartree): -400.772991
Heat capacity at 298.15 K (cal/mol K): 25.735
Atomization energy at 0 K (kcal/mol): -1672.144567606
Atomization energy at 298.15 K (kcal/mol): -1682.436342715
Atomization enthalpy at 298.15 K (kcal/mol): -1691.326262718
Atomization free energy at 298.15 K (kcal/mol): -1561.778284686