Molecule SMILES: CC1=CC2N3C1CC23C
Rotational constants A, B, C (GHz): 4.07171, 1.32577, 1.18235
Dipole moment mu (Debye): 1.7908
Isotropic polarizability alpha (Bohr^3): 84.19
HOMO energy (Hartree): -0.2027
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1126.6299
Zero-point vibrational energy (Hartree): 0.171637
Internal energy at 0 K (Hartree): -365.989038
Internal energy at 298.15 K (Hartree): -365.980985
Enthalpy at 298.15 K (Hartree): -365.980041
Free energy at 298.15 K (Hartree): -366.021101
Heat capacity at 298.15 K (cal/mol K): 31.99
Atomization energy at 0 K (kcal/mol): -1962.846896982
Atomization energy at 298.15 K (kcal/mol): -1975.569641957
Atomization enthalpy at 298.15 K (kcal/mol): -1986.83154598
Atomization free energy at 298.15 K (kcal/mol): -1826.974255739