Molecule SMILES: CN1C2CC2C1(C)C=O
Rotational constants A, B, C (GHz): 2.34658, 1.50786, 1.31449
Dipole moment mu (Debye): 2.9356
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 1095.5147
Zero-point vibrational energy (Hartree): 0.168679
Internal energy at 0 K (Hartree): -403.109632
Internal energy at 298.15 K (Hartree): -403.100423
Enthalpy at 298.15 K (Hartree): -403.099479
Free energy at 298.15 K (Hartree): -403.143288
Heat capacity at 298.15 K (cal/mol K): 34.631
Atomization energy at 0 K (kcal/mol): -1901.844864565
Atomization energy at 298.15 K (kcal/mol): -1913.841581627
Atomization enthalpy at 298.15 K (kcal/mol): -1925.10348565
Atomization free energy at 298.15 K (kcal/mol): -1766.715821487