Molecule SMILES: CCN(CC)C(=O)C=O
Rotational constants A, B, C (GHz): 1.98361, 1.40594, 0.92077
Dipole moment mu (Debye): 2.7516
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0707
HOMO-LUMO gap (Hartree): 0.1744
Electronic spatial extent r2 (Bohr^2): 1322.8717
Zero-point vibrational energy (Hartree): 0.168617
Internal energy at 0 K (Hartree): -440.321499
Internal energy at 298.15 K (Hartree): -440.311004
Enthalpy at 298.15 K (Hartree): -440.310059
Free energy at 298.15 K (Hartree): -440.357787
Heat capacity at 298.15 K (cal/mol K): 36.51
Atomization energy at 0 K (kcal/mol): -1898.1174611051
Atomization energy at 298.15 K (kcal/mol): -1909.3065740841
Atomization enthalpy at 298.15 K (kcal/mol): -1920.567850598
Atomization free energy at 298.15 K (kcal/mol): -1764.383998043