Molecule SMILES: CC1CN(C2CC2)C1=O
Rotational constants A, B, C (GHz): 3.52084, 1.10759, 0.91393
Dipole moment mu (Debye): 3.3112
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1331.7287
Zero-point vibrational energy (Hartree): 0.170925
Internal energy at 0 K (Hartree): -403.160755
Internal energy at 298.15 K (Hartree): -403.151647
Enthalpy at 298.15 K (Hartree): -403.150703
Free energy at 298.15 K (Hartree): -403.195458
Heat capacity at 298.15 K (cal/mol K): 33.243
Atomization energy at 0 K (kcal/mol): -1933.925007172
Atomization energy at 298.15 K (kcal/mol): -1945.9851026431
Atomization enthalpy at 298.15 K (kcal/mol): -1957.247006666
Atomization free energy at 298.15 K (kcal/mol): -1799.452966017