Molecule SMILES: CCC1COCC(=N)O1
Rotational constants A, B, C (GHz): 2.57231, 1.28239, 0.89981
Dipole moment mu (Debye): 3.0789
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1316.9998
Zero-point vibrational energy (Hartree): 0.171469
Internal energy at 0 K (Hartree): -440.298798
Internal energy at 298.15 K (Hartree): -440.289859
Enthalpy at 298.15 K (Hartree): -440.288915
Free energy at 298.15 K (Hartree): -440.332879
Heat capacity at 298.15 K (cal/mol K): 33.173
Atomization energy at 0 K (kcal/mol): -1883.8723792961
Atomization energy at 298.15 K (kcal/mol): -1896.037896279
Atomization enthalpy at 298.15 K (kcal/mol): -1907.299800302
Atomization free energy at 298.15 K (kcal/mol): -1748.754003871