Molecule SMILES: CC1(CO)C2NC1C2O
Rotational constants A, B, C (GHz): 2.12568, 1.89835, 1.20873
Dipole moment mu (Debye): 3.5395
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0538
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 1073.2814
Zero-point vibrational energy (Hartree): 0.170941
Internal energy at 0 K (Hartree): -440.195616
Internal energy at 298.15 K (Hartree): -440.186943
Enthalpy at 298.15 K (Hartree): -440.185999
Free energy at 298.15 K (Hartree): -440.228335
Heat capacity at 298.15 K (cal/mol K): 34.268
Atomization energy at 0 K (kcal/mol): -1819.124745658
Atomization energy at 298.15 K (kcal/mol): -1831.457180035
Atomization enthalpy at 298.15 K (kcal/mol): -1842.719084058
Atomization free energy at 298.15 K (kcal/mol): -1683.151702975