Molecule SMILES: CC1N2C3CC3C2C1=O
Rotational constants A, B, C (GHz): 2.45391, 1.8277, 1.44456
Dipole moment mu (Debye): 1.9597
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 973.5742
Zero-point vibrational energy (Hartree): 0.147405
Internal energy at 0 K (Hartree): -401.889307
Internal energy at 298.15 K (Hartree): -401.881531
Enthalpy at 298.15 K (Hartree): -401.880587
Free energy at 298.15 K (Hartree): -401.921471
Heat capacity at 298.15 K (cal/mol K): 30.182
Atomization energy at 0 K (kcal/mol): -1763.931564054
Atomization energy at 298.15 K (kcal/mol): -1775.0503960251
Atomization enthalpy at 298.15 K (kcal/mol): -1785.126308038
Atomization free energy at 298.15 K (kcal/mol): -1641.23723932