Molecule SMILES: CCC1(O)C(C)OC1=N
Rotational constants A, B, C (GHz): 2.01468, 1.52404, 1.17656
Dipole moment mu (Debye): 1.6189
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 1178.5905
Zero-point vibrational energy (Hartree): 0.168797
Internal energy at 0 K (Hartree): -440.293874
Internal energy at 298.15 K (Hartree): -440.283901
Enthalpy at 298.15 K (Hartree): -440.282957
Free energy at 298.15 K (Hartree): -440.328485
Heat capacity at 298.15 K (cal/mol K): 36.606
Atomization energy at 0 K (kcal/mol): -1880.7825249801
Atomization energy at 298.15 K (kcal/mol): -1892.299197657
Atomization enthalpy at 298.15 K (kcal/mol): -1903.56110168
Atomization free energy at 298.15 K (kcal/mol): -1745.996729325