Molecule SMILES: N=C1OCCOC1C#N
Rotational constants A, B, C (GHz): 2.03863, 1.8147, 1.3286
Dipole moment mu (Debye): 4.0623
Isotropic polarizability alpha (Bohr^3): 66.91
HOMO energy (Hartree): -0.2843
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 998.9534
Zero-point vibrational energy (Hartree): 0.113747
Internal energy at 0 K (Hartree): -453.948368
Internal energy at 298.15 K (Hartree): -453.940417
Enthalpy at 298.15 K (Hartree): -453.939473
Free energy at 298.15 K (Hartree): -453.981758
Heat capacity at 298.15 K (cal/mol K): 28.512
Atomization energy at 0 K (kcal/mol): -1516.0554689101
Atomization energy at 298.15 K (kcal/mol): -1524.3975735561
Atomization enthalpy at 298.15 K (kcal/mol): -1532.694497554
Atomization free energy at 298.15 K (kcal/mol): -1413.622782277