Molecule SMILES: CC1COC(=N1)C1CO1
Rotational constants A, B, C (GHz): 4.53239, 0.99396, 0.90806
Dipole moment mu (Debye): 2.0751
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1323.8705
Zero-point vibrational energy (Hartree): 0.147803
Internal energy at 0 K (Hartree): -439.080991
Internal energy at 298.15 K (Hartree): -439.072506
Enthalpy at 298.15 K (Hartree): -439.071562
Free energy at 298.15 K (Hartree): -439.115127
Heat capacity at 298.15 K (cal/mol K): 30.572
Atomization energy at 0 K (kcal/mol): -1747.539146447
Atomization energy at 298.15 K (kcal/mol): -1758.212447028
Atomization enthalpy at 298.15 K (kcal/mol): -1768.288359041
Atomization free energy at 298.15 K (kcal/mol): -1625.826245789