Molecule SMILES: CC1=CC2NC2C11CC1
Rotational constants A, B, C (GHz): 2.40276, 1.81213, 1.22418
Dipole moment mu (Debye): 1.3525
Isotropic polarizability alpha (Bohr^3): 85.54
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1078.1848
Zero-point vibrational energy (Hartree): 0.172022
Internal energy at 0 K (Hartree): -365.985836
Internal energy at 298.15 K (Hartree): -365.977833
Enthalpy at 298.15 K (Hartree): -365.976889
Free energy at 298.15 K (Hartree): -366.017956
Heat capacity at 298.15 K (cal/mol K): 32.255
Atomization energy at 0 K (kcal/mol): -1960.837613164
Atomization energy at 298.15 K (kcal/mol): -1973.591733589
Atomization enthalpy at 298.15 K (kcal/mol): -1984.853637612
Atomization free energy at 298.15 K (kcal/mol): -1825.0007399341