Molecule SMILES: C1CC1C1=CCC2NC12
Rotational constants A, B, C (GHz): 3.71117, 1.17088, 1.00006
Dipole moment mu (Debye): 1.425
Isotropic polarizability alpha (Bohr^3): 85.17
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1243.5001
Zero-point vibrational energy (Hartree): 0.173
Internal energy at 0 K (Hartree): -365.980961
Internal energy at 298.15 K (Hartree): -365.973145
Enthalpy at 298.15 K (Hartree): -365.972201
Free energy at 298.15 K (Hartree): -366.013787
Heat capacity at 298.15 K (cal/mol K): 30.94
Atomization energy at 0 K (kcal/mol): -1957.778506789
Atomization energy at 298.15 K (kcal/mol): -1970.6499713971
Atomization enthalpy at 298.15 K (kcal/mol): -1981.91187542
Atomization free energy at 298.15 K (kcal/mol): -1822.3846549131