Molecule SMILES: CC1OC11COC1=N
Rotational constants A, B, C (GHz): 3.93671, 1.62878, 1.35847
Dipole moment mu (Debye): 3.0329
Isotropic polarizability alpha (Bohr^3): 63.62
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 925.6372
Zero-point vibrational energy (Hartree): 0.117892
Internal energy at 0 K (Hartree): -399.774251
Internal energy at 298.15 K (Hartree): -399.766782
Enthalpy at 298.15 K (Hartree): -399.765838
Free energy at 298.15 K (Hartree): -399.806052
Heat capacity at 298.15 K (cal/mol K): 27.296
Atomization energy at 0 K (kcal/mol): -1459.2477066491
Atomization energy at 298.15 K (kcal/mol): -1467.892270633
Atomization enthalpy at 298.15 K (kcal/mol): -1476.18982214
Atomization free energy at 298.15 K (kcal/mol): -1358.567652653