Molecule SMILES: C1CC2(C1)C=CNC2=O
Rotational constants A, B, C (GHz): 2.8412, 1.58529, 1.21156
Dipole moment mu (Debye): 2.989
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1053.0945
Zero-point vibrational energy (Hartree): 0.149313
Internal energy at 0 K (Hartree): -401.985055
Internal energy at 298.15 K (Hartree): -401.97723
Enthalpy at 298.15 K (Hartree): -401.976286
Free energy at 298.15 K (Hartree): -402.017477
Heat capacity at 298.15 K (cal/mol K): 30.344
Atomization energy at 0 K (kcal/mol): -1824.014295786
Atomization energy at 298.15 K (kcal/mol): -1835.1023798161
Atomization enthalpy at 298.15 K (kcal/mol): -1845.178291829
Atomization free energy at 298.15 K (kcal/mol): -1701.481868374