Molecule SMILES: N=C1OCC2CCCC12
Rotational constants A, B, C (GHz): 2.59, 1.69346, 1.19132
Dipole moment mu (Debye): 3.0478
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1078.5353
Zero-point vibrational energy (Hartree): 0.174983
Internal energy at 0 K (Hartree): -403.191977
Internal energy at 298.15 K (Hartree): -403.184453
Enthalpy at 298.15 K (Hartree): -403.183509
Free energy at 298.15 K (Hartree): -403.224368
Heat capacity at 298.15 K (cal/mol K): 29.638
Atomization energy at 0 K (kcal/mol): -1953.51709317
Atomization energy at 298.15 K (kcal/mol): -1966.571162897
Atomization enthalpy at 298.15 K (kcal/mol): -1977.83306692
Atomization free energy at 298.15 K (kcal/mol): -1817.594251207