Molecule SMILES: CN1C2CCC12C=O
Rotational constants A, B, C (GHz): 3.44218, 1.74224, 1.44793
Dipole moment mu (Debye): 3.1883
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 916.0729
Zero-point vibrational energy (Hartree): 0.141544
Internal energy at 0 K (Hartree): -363.827192
Internal energy at 298.15 K (Hartree): -363.819538
Enthalpy at 298.15 K (Hartree): -363.818593
Free energy at 298.15 K (Hartree): -363.859014
Heat capacity at 298.15 K (cal/mol K): 28.567
Atomization energy at 0 K (kcal/mol): -1628.8018934671
Atomization energy at 298.15 K (kcal/mol): -1639.1081012831
Atomization enthalpy at 298.15 K (kcal/mol): -1648.591017291
Atomization free energy at 298.15 K (kcal/mol): -1515.02007906