Molecule SMILES: CC1CN2CC(=O)C12C
Rotational constants A, B, C (GHz): 2.00965, 1.63597, 1.52338
Dipole moment mu (Debye): 1.8748
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1061.051
Zero-point vibrational energy (Hartree): 0.169335
Internal energy at 0 K (Hartree): -403.131356
Internal energy at 298.15 K (Hartree): -403.122293
Enthalpy at 298.15 K (Hartree): -403.121349
Free energy at 298.15 K (Hartree): -403.16513
Heat capacity at 298.15 K (cal/mol K): 33.995
Atomization energy at 0 K (kcal/mol): -1915.476870081
Atomization energy at 298.15 K (kcal/mol): -1927.5652034571
Atomization enthalpy at 298.15 K (kcal/mol): -1938.82710748
Atomization free energy at 298.15 K (kcal/mol): -1780.421873065