Molecule SMILES: CCN(C)CC(=O)C=O
Rotational constants A, B, C (GHz): 2.31505, 1.12005, 0.858
Dipole moment mu (Debye): 1.881
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): -0.0876
HOMO-LUMO gap (Hartree): 0.1349
Electronic spatial extent r2 (Bohr^2): 1405.9313
Zero-point vibrational energy (Hartree): 0.167481
Internal energy at 0 K (Hartree): -440.284273
Internal energy at 298.15 K (Hartree): -440.273641
Enthalpy at 298.15 K (Hartree): -440.272697
Free energy at 298.15 K (Hartree): -440.321183
Heat capacity at 298.15 K (cal/mol K): 36.636
Atomization energy at 0 K (kcal/mol): -1874.757811071
Atomization energy at 298.15 K (kcal/mol): -1885.8609553171
Atomization enthalpy at 298.15 K (kcal/mol): -1897.12285934
Atomization free energy at 298.15 K (kcal/mol): -1741.4146586071