Molecule SMILES: CCC1=CCOC=NC1
Rotational constants A, B, C (GHz): 2.83124, 1.23136, 1.02833
Dipole moment mu (Debye): 2.1074
Isotropic polarizability alpha (Bohr^3): 81.34
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1246.7091
Zero-point vibrational energy (Hartree): 0.171996
Internal energy at 0 K (Hartree): -403.153011
Internal energy at 298.15 K (Hartree): -403.144195
Enthalpy at 298.15 K (Hartree): -403.143251
Free energy at 298.15 K (Hartree): -403.186848
Heat capacity at 298.15 K (cal/mol K): 32.831
Atomization energy at 0 K (kcal/mol): -1929.0655774761
Atomization energy at 298.15 K (kcal/mol): -1941.3089055751
Atomization enthalpy at 298.15 K (kcal/mol): -1952.570809598
Atomization free energy at 298.15 K (kcal/mol): -1794.0501135271