Molecule SMILES: C(CC(=O)N)C=O
Rotational constants A, B, C (GHz): 8.43457, 1.11787, 1.02811
Dipole moment mu (Debye): 4.4272
Isotropic polarizability alpha (Bohr^3): 55.88
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1060.7893
Zero-point vibrational energy (Hartree): 0.111326
Internal energy at 0 K (Hartree): -361.759779
Internal energy at 298.15 K (Hartree): -361.751525
Enthalpy at 298.15 K (Hartree): -361.750581
Free energy at 298.15 K (Hartree): -361.793588
Heat capacity at 298.15 K (cal/mol K): 27.211
Atomization energy at 0 K (kcal/mol): -1354.014447349
Atomization energy at 298.15 K (kcal/mol): -1361.277236515
Atomization enthalpy at 298.15 K (kcal/mol): -1368.982419526
Atomization free energy at 298.15 K (kcal/mol): -1263.72154983