Molecule SMILES: CC1NC2COC12C=O
Rotational constants A, B, C (GHz): 2.1236, 1.68349, 1.328
Dipole moment mu (Debye): 2.0066
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 1052.0121
Zero-point vibrational energy (Hartree): 0.146563
Internal energy at 0 K (Hartree): -439.046159
Internal energy at 298.15 K (Hartree): -439.037688
Enthalpy at 298.15 K (Hartree): -439.036744
Free energy at 298.15 K (Hartree): -439.079358
Heat capacity at 298.15 K (cal/mol K): 31.489
Atomization energy at 0 K (kcal/mol): -1725.681752959
Atomization energy at 298.15 K (kcal/mol): -1736.363838666
Atomization enthalpy at 298.15 K (kcal/mol): -1746.439750679
Atomization free energy at 298.15 K (kcal/mol): -1603.380876368