Molecule SMILES: CCC1OC(=N)C(C)=C1
Rotational constants A, B, C (GHz): 3.24061, 1.10771, 0.87967
Dipole moment mu (Debye): 3.0292
Isotropic polarizability alpha (Bohr^3): 85.06
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1377.4596
Zero-point vibrational energy (Hartree): 0.17062
Internal energy at 0 K (Hartree): -403.19412
Internal energy at 298.15 K (Hartree): -403.184815
Enthalpy at 298.15 K (Hartree): -403.183871
Free energy at 298.15 K (Hartree): -403.228372
Heat capacity at 298.15 K (cal/mol K): 34.317
Atomization energy at 0 K (kcal/mol): -1954.8618449571
Atomization energy at 298.15 K (kcal/mol): -1966.798321155
Atomization enthalpy at 298.15 K (kcal/mol): -1978.060225178
Atomization free energy at 298.15 K (kcal/mol): -1820.106797243