Molecule SMILES: CC1C2C(C1O)N2C
Rotational constants A, B, C (GHz): 3.38078, 1.72059, 1.42719
Dipole moment mu (Debye): 1.074
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 954.5334
Zero-point vibrational energy (Hartree): 0.16462
Internal energy at 0 K (Hartree): -365.006922
Internal energy at 298.15 K (Hartree): -364.998588
Enthalpy at 298.15 K (Hartree): -364.997644
Free energy at 298.15 K (Hartree): -365.039184
Heat capacity at 298.15 K (cal/mol K): 31.591
Atomization energy at 0 K (kcal/mol): -1741.241466123
Atomization energy at 298.15 K (kcal/mol): -1752.898073307
Atomization enthalpy at 298.15 K (kcal/mol): -1763.567608834
Atomization free energy at 298.15 K (kcal/mol): -1614.364793904