Molecule SMILES: CN1C2CC1C(=O)C2
Rotational constants A, B, C (GHz): 4.03743, 1.7907, 1.64995
Dipole moment mu (Debye): 3.4602
Isotropic polarizability alpha (Bohr^3): 68.43
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 849.8103
Zero-point vibrational energy (Hartree): 0.143147
Internal energy at 0 K (Hartree): -363.841466
Internal energy at 298.15 K (Hartree): -363.834645
Enthalpy at 298.15 K (Hartree): -363.833701
Free energy at 298.15 K (Hartree): -363.87218
Heat capacity at 298.15 K (cal/mol K): 27.004
Atomization energy at 0 K (kcal/mol): -1637.7589569331
Atomization energy at 298.15 K (kcal/mol): -1648.5878797461
Atomization enthalpy at 298.15 K (kcal/mol): -1658.071423263
Atomization free energy at 298.15 K (kcal/mol): -1523.281862554