Molecule SMILES: CCC12OC1CNC2=O
Rotational constants A, B, C (GHz): 2.69592, 1.58642, 1.13811
Dipole moment mu (Debye): 3.72
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1097.842
Zero-point vibrational energy (Hartree): 0.148148
Internal energy at 0 K (Hartree): -439.115928
Internal energy at 298.15 K (Hartree): -439.107523
Enthalpy at 298.15 K (Hartree): -439.106579
Free energy at 298.15 K (Hartree): -439.148945
Heat capacity at 298.15 K (cal/mol K): 31.562
Atomization energy at 0 K (kcal/mol): -1769.4624283801
Atomization energy at 298.15 K (kcal/mol): -1780.185929681
Atomization enthalpy at 298.15 K (kcal/mol): -1790.261841694
Atomization free energy at 298.15 K (kcal/mol): -1647.0473451511