Molecule SMILES: C1OC2=NCCCCC12
Rotational constants A, B, C (GHz): 2.70657, 1.60006, 1.10397
Dipole moment mu (Debye): 3.611
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1123.6534
Zero-point vibrational energy (Hartree): 0.174384
Internal energy at 0 K (Hartree): -403.15404
Internal energy at 298.15 K (Hartree): -403.146271
Enthalpy at 298.15 K (Hartree): -403.145327
Free energy at 298.15 K (Hartree): -403.186621
Heat capacity at 298.15 K (cal/mol K): 30.165
Atomization energy at 0 K (kcal/mol): -1929.711284237
Atomization energy at 298.15 K (kcal/mol): -1942.611614259
Atomization enthalpy at 298.15 K (kcal/mol): -1953.873518282
Atomization free energy at 298.15 K (kcal/mol): -1793.907668984