Molecule SMILES: N=C1CC2COC(C2)O1
Rotational constants A, B, C (GHz): 2.90877, 1.66063, 1.45967
Dipole moment mu (Debye): 3.4023
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 959.8683
Zero-point vibrational energy (Hartree): 0.151289
Internal energy at 0 K (Hartree): -439.117406
Internal energy at 298.15 K (Hartree): -439.110467
Enthalpy at 298.15 K (Hartree): -439.109523
Free energy at 298.15 K (Hartree): -439.149003
Heat capacity at 298.15 K (cal/mol K): 27.8
Atomization energy at 0 K (kcal/mol): -1770.3898866821
Atomization energy at 298.15 K (kcal/mol): -1782.0333161771
Atomization enthalpy at 298.15 K (kcal/mol): -1792.10922819
Atomization free energy at 298.15 K (kcal/mol): -1647.083740673