Molecule SMILES: CN1CC2CC12C=O
Rotational constants A, B, C (GHz): 3.55638, 1.75322, 1.4517
Dipole moment mu (Debye): 3.0083
Isotropic polarizability alpha (Bohr^3): 70.34
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.1959
Electronic spatial extent r2 (Bohr^2): 909.5864
Zero-point vibrational energy (Hartree): 0.141297
Internal energy at 0 K (Hartree): -363.825514
Internal energy at 298.15 K (Hartree): -363.817823
Enthalpy at 298.15 K (Hartree): -363.816878
Free energy at 298.15 K (Hartree): -363.857319
Heat capacity at 298.15 K (cal/mol K): 28.651
Atomization energy at 0 K (kcal/mol): -1627.748933365
Atomization energy at 298.15 K (kcal/mol): -1638.031923348
Atomization enthalpy at 298.15 K (kcal/mol): -1647.514839356
Atomization free energy at 298.15 K (kcal/mol): -1513.956451305