Molecule SMILES: CC1NC11COC1CO
Rotational constants A, B, C (GHz): 2.97133, 1.04936, 0.9419
Dipole moment mu (Debye): 1.9389
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0517
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 1333.948
Zero-point vibrational energy (Hartree): 0.17013
Internal energy at 0 K (Hartree): -440.233462
Internal energy at 298.15 K (Hartree): -440.224138
Enthalpy at 298.15 K (Hartree): -440.223194
Free energy at 298.15 K (Hartree): -440.267912
Heat capacity at 298.15 K (cal/mol K): 34.335
Atomization energy at 0 K (kcal/mol): -1842.873451272
Atomization energy at 298.15 K (kcal/mol): -1854.79737729
Atomization enthalpy at 298.15 K (kcal/mol): -1866.059281313
Atomization free energy at 298.15 K (kcal/mol): -1707.986626668