Molecule SMILES: CC1COC(=N)CC1C
Rotational constants A, B, C (GHz): 2.70602, 1.3187, 1.05352
Dipole moment mu (Debye): 3.3301
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1234.0212
Zero-point vibrational energy (Hartree): 0.19558
Internal energy at 0 K (Hartree): -404.379079
Internal energy at 298.15 K (Hartree): -404.369953
Enthalpy at 298.15 K (Hartree): -404.369008
Free energy at 298.15 K (Hartree): -404.412679
Heat capacity at 298.15 K (cal/mol K): 35.125
Atomization energy at 0 K (kcal/mol): -2070.582662174
Atomization energy at 298.15 K (kcal/mol): -2084.408567971
Atomization enthalpy at 298.15 K (kcal/mol): -2096.855836495
Atomization free energy at 298.15 K (kcal/mol): -1922.04751682