Molecule SMILES: CC1OC=NCCC=C1
Rotational constants A, B, C (GHz): 2.67834, 1.49492, 1.13865
Dipole moment mu (Debye): 1.8347
Isotropic polarizability alpha (Bohr^3): 82.45
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1142.3473
Zero-point vibrational energy (Hartree): 0.171804
Internal energy at 0 K (Hartree): -403.149621
Internal energy at 298.15 K (Hartree): -403.141164
Enthalpy at 298.15 K (Hartree): -403.140219
Free energy at 298.15 K (Hartree): -403.182518
Heat capacity at 298.15 K (cal/mol K): 32.709
Atomization energy at 0 K (kcal/mol): -1926.938321966
Atomization energy at 298.15 K (kcal/mol): -1939.406925796
Atomization enthalpy at 298.15 K (kcal/mol): -1950.66820231
Atomization free energy at 298.15 K (kcal/mol): -1791.332999557