Molecule SMILES: CC1CC1(C=O)N1CC1
Rotational constants A, B, C (GHz): 2.65357, 1.32378, 1.04227
Dipole moment mu (Debye): 2.9256
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1217.8097
Zero-point vibrational energy (Hartree): 0.168992
Internal energy at 0 K (Hartree): -403.112879
Internal energy at 298.15 K (Hartree): -403.103687
Enthalpy at 298.15 K (Hartree): -403.102743
Free energy at 298.15 K (Hartree): -403.146609
Heat capacity at 298.15 K (cal/mol K): 34.58
Atomization energy at 0 K (kcal/mol): -1903.8823862881
Atomization energy at 298.15 K (kcal/mol): -1915.889771003
Atomization enthalpy at 298.15 K (kcal/mol): -1927.151675026
Atomization free energy at 298.15 K (kcal/mol): -1768.7997788761