Molecule SMILES: CC1CC2C1N(C)C2=O
Rotational constants A, B, C (GHz): 2.36721, 1.59967, 1.18862
Dipole moment mu (Debye): 3.7463
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1122.2704
Zero-point vibrational energy (Hartree): 0.171202
Internal energy at 0 K (Hartree): -403.162307
Internal energy at 298.15 K (Hartree): -403.153425
Enthalpy at 298.15 K (Hartree): -403.152481
Free energy at 298.15 K (Hartree): -403.195962
Heat capacity at 298.15 K (cal/mol K): 32.96
Atomization energy at 0 K (kcal/mol): -1934.89890114
Atomization energy at 298.15 K (kcal/mol): -1947.1008136451
Atomization enthalpy at 298.15 K (kcal/mol): -1958.362717668
Atomization free energy at 298.15 K (kcal/mol): -1799.7692305531