Molecule SMILES: CCCC1C2OC(=N)C12
Rotational constants A, B, C (GHz): 3.3496, 0.91938, 0.84953
Dipole moment mu (Debye): 2.7396
Isotropic polarizability alpha (Bohr^3): 81.11
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1461.6579
Zero-point vibrational energy (Hartree): 0.170532
Internal energy at 0 K (Hartree): -403.12504
Internal energy at 298.15 K (Hartree): -403.116115
Enthalpy at 298.15 K (Hartree): -403.115171
Free energy at 298.15 K (Hartree): -403.15952
Heat capacity at 298.15 K (cal/mol K): 33.242
Atomization energy at 0 K (kcal/mol): -1911.5135232371
Atomization energy at 298.15 K (kcal/mol): -1923.688452855
Atomization enthalpy at 298.15 K (kcal/mol): -1934.950356878
Atomization free energy at 298.15 K (kcal/mol): -1776.901547575