Molecule SMILES: CC1CC=CC(=O)N1C
Rotational constants A, B, C (GHz): 2.18182, 1.81295, 1.02825
Dipole moment mu (Debye): 4.0868
Isotropic polarizability alpha (Bohr^3): 82.34
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1170.6549
Zero-point vibrational energy (Hartree): 0.17206
Internal energy at 0 K (Hartree): -403.199718
Internal energy at 298.15 K (Hartree): -403.190949
Enthalpy at 298.15 K (Hartree): -403.190005
Free energy at 298.15 K (Hartree): -403.232984
Heat capacity at 298.15 K (cal/mol K): 33.377
Atomization energy at 0 K (kcal/mol): -1958.3746403391
Atomization energy at 298.15 K (kcal/mol): -1970.6474613611
Atomization enthalpy at 298.15 K (kcal/mol): -1981.909365384
Atomization free energy at 298.15 K (kcal/mol): -1823.0008687511