Molecule SMILES: CN1C=CC2(C1=O)CC2
Rotational constants A, B, C (GHz): 3.10264, 1.51954, 1.11597
Dipole moment mu (Debye): 2.9093
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.2021
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1104.4671
Zero-point vibrational energy (Hartree): 0.148195
Internal energy at 0 K (Hartree): -401.987506
Internal energy at 298.15 K (Hartree): -401.97916
Enthalpy at 298.15 K (Hartree): -401.978215
Free energy at 298.15 K (Hartree): -402.02037
Heat capacity at 298.15 K (cal/mol K): 31.484
Atomization energy at 0 K (kcal/mol): -1825.552320345
Atomization energy at 298.15 K (kcal/mol): -1836.313472186
Atomization enthalpy at 298.15 K (kcal/mol): -1846.38875669
Atomization free energy at 298.15 K (kcal/mol): -1703.2972519111