Molecule SMILES: O=CC12CN(C1)C21CC1
Rotational constants A, B, C (GHz): 2.63409, 1.47944, 1.23484
Dipole moment mu (Debye): 1.8151
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 1073.461
Zero-point vibrational energy (Hartree): 0.147018
Internal energy at 0 K (Hartree): -401.851295
Internal energy at 298.15 K (Hartree): -401.843365
Enthalpy at 298.15 K (Hartree): -401.842421
Free energy at 298.15 K (Hartree): -401.884108
Heat capacity at 298.15 K (cal/mol K): 30.424
Atomization energy at 0 K (kcal/mol): -1740.078691946
Atomization energy at 298.15 K (kcal/mol): -1751.1008875311
Atomization enthalpy at 298.15 K (kcal/mol): -1761.176799544
Atomization free energy at 298.15 K (kcal/mol): -1617.791620553