Molecule SMILES: CN1CC2C=CC(=O)C12
Rotational constants A, B, C (GHz): 2.54066, 1.74728, 1.15407
Dipole moment mu (Debye): 3.6586
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.1637
Electronic spatial extent r2 (Bohr^2): 1070.6395
Zero-point vibrational energy (Hartree): 0.14869
Internal energy at 0 K (Hartree): -401.951522
Internal energy at 298.15 K (Hartree): -401.943736
Enthalpy at 298.15 K (Hartree): -401.942791
Free energy at 298.15 K (Hartree): -401.983855
Heat capacity at 298.15 K (cal/mol K): 29.724
Atomization energy at 0 K (kcal/mol): -1802.972036489
Atomization energy at 298.15 K (kcal/mol): -1814.0845933701
Atomization enthalpy at 298.15 K (kcal/mol): -1824.159877874
Atomization free energy at 298.15 K (kcal/mol): -1680.383760776