Molecule SMILES: CN(C=O)C12CC1CC2
Rotational constants A, B, C (GHz): 3.14618, 1.1331, 1.0396
Dipole moment mu (Debye): 3.6345
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1245.2898
Zero-point vibrational energy (Hartree): 0.170903
Internal energy at 0 K (Hartree): -403.143877
Internal energy at 298.15 K (Hartree): -403.134929
Enthalpy at 298.15 K (Hartree): -403.133985
Free energy at 298.15 K (Hartree): -403.177959
Heat capacity at 298.15 K (cal/mol K): 33.14
Atomization energy at 0 K (kcal/mol): -1923.33391027
Atomization energy at 298.15 K (kcal/mol): -1935.494407181
Atomization enthalpy at 298.15 K (kcal/mol): -1946.756311204
Atomization free energy at 298.15 K (kcal/mol): -1788.472186026