Molecule SMILES: OC12CC1CNC2C#N
Rotational constants A, B, C (GHz): 2.4785, 1.59459, 1.18805
Dipole moment mu (Debye): 3.4346
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1055.8534
Zero-point vibrational energy (Hartree): 0.137311
Internal energy at 0 K (Hartree): -418.000611
Internal energy at 298.15 K (Hartree): -417.992653
Enthalpy at 298.15 K (Hartree): -417.991709
Free energy at 298.15 K (Hartree): -418.032929
Heat capacity at 298.15 K (cal/mol K): 30.875
Atomization energy at 0 K (kcal/mol): -1685.171654446
Atomization energy at 298.15 K (kcal/mol): -1695.287099526
Atomization enthalpy at 298.15 K (kcal/mol): -1704.770015534
Atomization free energy at 298.15 K (kcal/mol): -1568.951340065