Molecule SMILES: CCC1(O)CCOC1=N
Rotational constants A, B, C (GHz): 2.22393, 1.50554, 1.30765
Dipole moment mu (Debye): 2.4615
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1110.4301
Zero-point vibrational energy (Hartree): 0.171173
Internal energy at 0 K (Hartree): -440.314178
Internal energy at 298.15 K (Hartree): -440.305127
Enthalpy at 298.15 K (Hartree): -440.304183
Free energy at 298.15 K (Hartree): -440.347664
Heat capacity at 298.15 K (cal/mol K): 34.484
Atomization energy at 0 K (kcal/mol): -1893.5234677161
Atomization energy at 298.15 K (kcal/mol): -1905.6187036911
Atomization enthalpy at 298.15 K (kcal/mol): -1916.880607714
Atomization free energy at 298.15 K (kcal/mol): -1758.031724436