Molecule SMILES: OC12CC1N1C=CC=C21
Rotational constants A, B, C (GHz): 3.8938, 1.49777, 1.24835
Dipole moment mu (Debye): 1.1993
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.204
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 990.3909
Zero-point vibrational energy (Hartree): 0.125977
Internal energy at 0 K (Hartree): -400.709563
Internal energy at 298.15 K (Hartree): -400.702724
Enthalpy at 298.15 K (Hartree): -400.70178
Free energy at 298.15 K (Hartree): -400.740491
Heat capacity at 298.15 K (cal/mol K): 27.936
Atomization energy at 0 K (kcal/mol): -1651.483206272
Atomization energy at 298.15 K (kcal/mol): -1661.412908688
Atomization enthalpy at 298.15 K (kcal/mol): -1670.302828691
Atomization free energy at 298.15 K (kcal/mol): -1541.3842421861