Molecule SMILES: OC1CCN2C=CC=C12
Rotational constants A, B, C (GHz): 3.12166, 1.58594, 1.18391
Dipole moment mu (Debye): 1.063
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2043
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 1048.3238
Zero-point vibrational energy (Hartree): 0.15096
Internal energy at 0 K (Hartree): -401.992604
Internal energy at 298.15 K (Hartree): -401.98511
Enthalpy at 298.15 K (Hartree): -401.984166
Free energy at 298.15 K (Hartree): -402.0245
Heat capacity at 298.15 K (cal/mol K): 29.424
Atomization energy at 0 K (kcal/mol): -1828.751361227
Atomization energy at 298.15 K (kcal/mol): -1840.0471507361
Atomization enthalpy at 298.15 K (kcal/mol): -1850.123062749
Atomization free energy at 298.15 K (kcal/mol): -1705.8888640811