Molecule SMILES: O=C1OC2(CC2)C1C#N
Rotational constants A, B, C (GHz): 2.09999, 1.76443, 1.07509
Dipole moment mu (Debye): 4.6343
Isotropic polarizability alpha (Bohr^3): 66.88
HOMO energy (Hartree): -0.2983
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1075.1432
Zero-point vibrational energy (Hartree): 0.100267
Internal energy at 0 K (Hartree): -436.699667
Internal energy at 298.15 K (Hartree): -436.691948
Enthalpy at 298.15 K (Hartree): -436.691004
Free energy at 298.15 K (Hartree): -436.732324
Heat capacity at 298.15 K (cal/mol K): 28.304
Atomization energy at 0 K (kcal/mol): -1508.940144359
Atomization energy at 298.15 K (kcal/mol): -1516.539905858
Atomization enthalpy at 298.15 K (kcal/mol): -1524.243833851
Atomization free energy at 298.15 K (kcal/mol): -1413.041081434