Molecule SMILES: CC12NC1C(=O)C2CO
Rotational constants A, B, C (GHz): 2.43916, 1.40858, 1.06133
Dipole moment mu (Debye): 4.6853
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1170.0675
Zero-point vibrational energy (Hartree): 0.146491
Internal energy at 0 K (Hartree): -439.05219
Internal energy at 298.15 K (Hartree): -439.043285
Enthalpy at 298.15 K (Hartree): -439.04234
Free energy at 298.15 K (Hartree): -439.085847
Heat capacity at 298.15 K (cal/mol K): 33.093
Atomization energy at 0 K (kcal/mol): -1729.466259738
Atomization energy at 298.15 K (kcal/mol): -1739.8760065391
Atomization enthalpy at 298.15 K (kcal/mol): -1749.951291043
Atomization free energy at 298.15 K (kcal/mol): -1607.452782269