Molecule SMILES: CC(C)CNC(=O)C=O
Rotational constants A, B, C (GHz): 3.21949, 0.7845, 0.74645
Dipole moment mu (Debye): 2.3604
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0753
HOMO-LUMO gap (Hartree): 0.175
Electronic spatial extent r2 (Bohr^2): 1619.9014
Zero-point vibrational energy (Hartree): 0.168708
Internal energy at 0 K (Hartree): -440.333319
Internal energy at 298.15 K (Hartree): -440.322875
Enthalpy at 298.15 K (Hartree): -440.32193
Free energy at 298.15 K (Hartree): -440.37011
Heat capacity at 298.15 K (cal/mol K): 36.634
Atomization energy at 0 K (kcal/mol): -1905.5346174851
Atomization energy at 298.15 K (kcal/mol): -1916.7557334231
Atomization enthalpy at 298.15 K (kcal/mol): -1928.0170099371
Atomization free energy at 298.15 K (kcal/mol): -1772.11679145