Molecule SMILES: CC(=O)C1NC1CO
Rotational constants A, B, C (GHz): 4.14082, 1.21014, 1.10138
Dipole moment mu (Debye): 4.0182
Isotropic polarizability alpha (Bohr^3): 65.9
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1119.5237
Zero-point vibrational energy (Hartree): 0.140739
Internal energy at 0 K (Hartree): -400.982607
Internal energy at 298.15 K (Hartree): -400.973757
Enthalpy at 298.15 K (Hartree): -400.972813
Free energy at 298.15 K (Hartree): -401.016824
Heat capacity at 298.15 K (cal/mol K): 31.126
Atomization energy at 0 K (kcal/mol): -1589.650351939
Atomization energy at 298.15 K (kcal/mol): -1599.205431482
Atomization enthalpy at 298.15 K (kcal/mol): -1608.688974999
Atomization free energy at 298.15 K (kcal/mol): -1477.115397915