Molecule SMILES: CC1C(O)C11COC1=N
Rotational constants A, B, C (GHz): 2.65142, 1.21065, 1.18713
Dipole moment mu (Debye): 3.047
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1161.6496
Zero-point vibrational energy (Hartree): 0.14667
Internal energy at 0 K (Hartree): -439.06373
Internal energy at 298.15 K (Hartree): -439.054752
Enthalpy at 298.15 K (Hartree): -439.053808
Free energy at 298.15 K (Hartree): -439.097419
Heat capacity at 298.15 K (cal/mol K): 33.046
Atomization energy at 0 K (kcal/mol): -1736.7077135981
Atomization energy at 298.15 K (kcal/mol): -1747.071652242
Atomization enthalpy at 298.15 K (kcal/mol): -1757.147564255
Atomization free energy at 298.15 K (kcal/mol): -1614.714316417