Molecule SMILES: C1CC2=CCC(=O)N2C1
Rotational constants A, B, C (GHz): 2.96056, 1.63557, 1.09261
Dipole moment mu (Debye): 3.9093
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2028
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1088.3321
Zero-point vibrational energy (Hartree): 0.150442
Internal energy at 0 K (Hartree): -402.013931
Internal energy at 298.15 K (Hartree): -402.006487
Enthalpy at 298.15 K (Hartree): -402.005543
Free energy at 298.15 K (Hartree): -402.045944
Heat capacity at 298.15 K (cal/mol K): 28.904
Atomization energy at 0 K (kcal/mol): -1842.1342456701
Atomization energy at 298.15 K (kcal/mol): -1853.461410629
Atomization enthalpy at 298.15 K (kcal/mol): -1863.537322642
Atomization free energy at 298.15 K (kcal/mol): -1719.345167077