Molecule SMILES: CN1C2C3C=CC1C23C
Rotational constants A, B, C (GHz): 2.74446, 1.73975, 1.47497
Dipole moment mu (Debye): 0.53
Isotropic polarizability alpha (Bohr^3): 84.16
HOMO energy (Hartree): -0.2013
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1003.6646
Zero-point vibrational energy (Hartree): 0.171393
Internal energy at 0 K (Hartree): -365.972018
Internal energy at 298.15 K (Hartree): -365.964092
Enthalpy at 298.15 K (Hartree): -365.963148
Free energy at 298.15 K (Hartree): -366.003779
Heat capacity at 298.15 K (cal/mol K): 32.049
Atomization energy at 0 K (kcal/mol): -1952.166693802
Atomization energy at 298.15 K (kcal/mol): -1964.96913242
Atomization enthalpy at 298.15 K (kcal/mol): -1976.231036443
Atomization free energy at 298.15 K (kcal/mol): -1816.104544841