Molecule SMILES: C1CC23C=CC4C2C1N34
Rotational constants A, B, C (GHz): 3.8511, 1.94283, 1.54537
Dipole moment mu (Debye): 1.5469
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 875.3254
Zero-point vibrational energy (Hartree): 0.151018
Internal energy at 0 K (Hartree): -364.743339
Internal energy at 298.15 K (Hartree): -364.737382
Enthalpy at 298.15 K (Hartree): -364.736438
Free energy at 298.15 K (Hartree): -364.773157
Heat capacity at 298.15 K (cal/mol K): 26.255
Atomization energy at 0 K (kcal/mol): -1809.0111831051
Atomization energy at 298.15 K (kcal/mol): -1821.2720814561
Atomization enthalpy at 298.15 K (kcal/mol): -1831.347993469
Atomization free energy at 298.15 K (kcal/mol): -1685.1007459291