Molecule SMILES: CCC1(CO)CN1
Rotational constants A, B, C (GHz): 2.91128, 2.65812, 1.76506
Dipole moment mu (Debye): 2.2564
Isotropic polarizability alpha (Bohr^3): 63.32
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 793.4395
Zero-point vibrational energy (Hartree): 0.160118
Internal energy at 0 K (Hartree): -326.950279
Internal energy at 298.15 K (Hartree): -326.942327
Enthalpy at 298.15 K (Hartree): -326.941383
Free energy at 298.15 K (Hartree): -326.982336
Heat capacity at 298.15 K (cal/mol K): 29.25
Atomization energy at 0 K (kcal/mol): -1609.5455247841
Atomization energy at 298.15 K (kcal/mol): -1620.552660153
Atomization enthalpy at 298.15 K (kcal/mol): -1630.629827184
Atomization free energy at 298.15 K (kcal/mol): -1491.667331625