Molecule SMILES: C1CC=C2C3NC3C2C1
Rotational constants A, B, C (GHz): 3.27687, 1.50083, 1.21041
Dipole moment mu (Debye): 1.455
Isotropic polarizability alpha (Bohr^3): 85.14
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1078.4134
Zero-point vibrational energy (Hartree): 0.174024
Internal energy at 0 K (Hartree): -365.9668
Internal energy at 298.15 K (Hartree): -365.959397
Enthalpy at 298.15 K (Hartree): -365.958453
Free energy at 298.15 K (Hartree): -365.998784
Heat capacity at 298.15 K (cal/mol K): 29.963
Atomization energy at 0 K (kcal/mol): -1948.89235184
Atomization energy at 298.15 K (kcal/mol): -1962.0229776651
Atomization enthalpy at 298.15 K (kcal/mol): -1973.284881688
Atomization free energy at 298.15 K (kcal/mol): -1812.9701373861