Molecule SMILES: CN1C2CC(CC12)C=O
Rotational constants A, B, C (GHz): 3.53285, 1.02145, 1.01442
Dipole moment mu (Debye): 1.6881
Isotropic polarizability alpha (Bohr^3): 79.77
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1266.2005
Zero-point vibrational energy (Hartree): 0.170941
Internal energy at 0 K (Hartree): -403.136742
Internal energy at 298.15 K (Hartree): -403.127944
Enthalpy at 298.15 K (Hartree): -403.127
Free energy at 298.15 K (Hartree): -403.170921
Heat capacity at 298.15 K (cal/mol K): 32.35
Atomization energy at 0 K (kcal/mol): -1918.8566335551
Atomization energy at 298.15 K (kcal/mol): -1931.1112568161
Atomization enthalpy at 298.15 K (kcal/mol): -1942.373160839
Atomization free energy at 298.15 K (kcal/mol): -1784.0557776841