Molecule SMILES: OC1C2C3CN(C23)C1=O
Rotational constants A, B, C (GHz): 2.73436, 1.96488, 1.50232
Dipole moment mu (Debye): 2.8939
Isotropic polarizability alpha (Bohr^3): 66.99
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 889.4938
Zero-point vibrational energy (Hartree): 0.125898
Internal energy at 0 K (Hartree): -437.851613
Internal energy at 298.15 K (Hartree): -437.844713
Enthalpy at 298.15 K (Hartree): -437.843769
Free energy at 298.15 K (Hartree): -437.883053
Heat capacity at 298.15 K (cal/mol K): 27.333
Atomization energy at 0 K (kcal/mol): -1603.945006959
Atomization energy at 298.15 K (kcal/mol): -1613.8358038171
Atomization enthalpy at 298.15 K (kcal/mol): -1622.72572382
Atomization free energy at 298.15 K (kcal/mol): -1493.9113038091