Molecule SMILES: N=C1OCCCC1C#N
Rotational constants A, B, C (GHz): 2.75209, 1.42606, 0.98873
Dipole moment mu (Debye): 6.1924
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2775
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1158.0906
Zero-point vibrational energy (Hartree): 0.138056
Internal energy at 0 K (Hartree): -418.038948
Internal energy at 298.15 K (Hartree): -418.030924
Enthalpy at 298.15 K (Hartree): -418.02998
Free energy at 298.15 K (Hartree): -418.071919
Heat capacity at 298.15 K (cal/mol K): 29.934
Atomization energy at 0 K (kcal/mol): -1709.228466979
Atomization energy at 298.15 K (kcal/mol): -1719.302496465
Atomization enthalpy at 298.15 K (kcal/mol): -1728.785412473
Atomization free energy at 298.15 K (kcal/mol): -1593.417915975