Molecule SMILES: CCC1(O)CN(C)C1=O
Rotational constants A, B, C (GHz): 2.69079, 1.20358, 1.07159
Dipole moment mu (Debye): 2.5013
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1254.9442
Zero-point vibrational energy (Hartree): 0.168971
Internal energy at 0 K (Hartree): -440.311366
Internal energy at 298.15 K (Hartree): -440.301071
Enthalpy at 298.15 K (Hartree): -440.300127
Free energy at 298.15 K (Hartree): -440.346635
Heat capacity at 298.15 K (cal/mol K): 36.457
Atomization energy at 0 K (kcal/mol): -1891.7589124081
Atomization energy at 298.15 K (kcal/mol): -1903.073527187
Atomization enthalpy at 298.15 K (kcal/mol): -1914.33543121
Atomization free energy at 298.15 K (kcal/mol): -1757.386017675