Molecule SMILES: CC12CC1C(=O)C=CN2
Rotational constants A, B, C (GHz): 2.76491, 1.56223, 1.1752
Dipole moment mu (Debye): 5.6121
Isotropic polarizability alpha (Bohr^3): 80.0
HOMO energy (Hartree): -0.2063
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.1851
Electronic spatial extent r2 (Bohr^2): 1076.3696
Zero-point vibrational energy (Hartree): 0.1489
Internal energy at 0 K (Hartree): -401.980037
Internal energy at 298.15 K (Hartree): -401.972041
Enthalpy at 298.15 K (Hartree): -401.971097
Free energy at 298.15 K (Hartree): -402.012146
Heat capacity at 298.15 K (cal/mol K): 31.553
Atomization energy at 0 K (kcal/mol): -1820.865455624
Atomization energy at 298.15 K (kcal/mol): -1831.8462356151
Atomization enthalpy at 298.15 K (kcal/mol): -1841.922147628
Atomization free energy at 298.15 K (kcal/mol): -1698.136617895