Molecule SMILES: CCC1OC1CNC=O
Rotational constants A, B, C (GHz): 5.1284, 0.63416, 0.61554
Dipole moment mu (Debye): 2.8758
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 1851.2379
Zero-point vibrational energy (Hartree): 0.16968
Internal energy at 0 K (Hartree): -440.294908
Internal energy at 298.15 K (Hartree): -440.284826
Enthalpy at 298.15 K (Hartree): -440.283882
Free energy at 298.15 K (Hartree): -440.331872
Heat capacity at 298.15 K (cal/mol K): 35.073
Atomization energy at 0 K (kcal/mol): -1881.4313692861
Atomization energy at 298.15 K (kcal/mol): -1892.879643482
Atomization enthalpy at 298.15 K (kcal/mol): -1904.141547505
Atomization free energy at 298.15 K (kcal/mol): -1748.122102308