Molecule SMILES: CCC1OC(C=C1)=NC
Rotational constants A, B, C (GHz): 3.76994, 0.96969, 0.81818
Dipole moment mu (Debye): 3.4437
Isotropic polarizability alpha (Bohr^3): 87.87
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 1471.1668
Zero-point vibrational energy (Hartree): 0.170317
Internal energy at 0 K (Hartree): -403.174081
Internal energy at 298.15 K (Hartree): -403.16475
Enthalpy at 298.15 K (Hartree): -403.163806
Free energy at 298.15 K (Hartree): -403.208546
Heat capacity at 298.15 K (cal/mol K): 34.002
Atomization energy at 0 K (kcal/mol): -1942.2871921061
Atomization energy at 298.15 K (kcal/mol): -1954.2073530701
Atomization enthalpy at 298.15 K (kcal/mol): -1965.469257093
Atomization free energy at 298.15 K (kcal/mol): -1807.665803809