Molecule SMILES: CC12COC1C1CN1C2
Rotational constants A, B, C (GHz): 2.67855, 1.77605, 1.40104
Dipole moment mu (Debye): 1.4492
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0606
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 1001.0837
Zero-point vibrational energy (Hartree): 0.172557
Internal energy at 0 K (Hartree): -403.108887
Internal energy at 298.15 K (Hartree): -403.101233
Enthalpy at 298.15 K (Hartree): -403.100289
Free energy at 298.15 K (Hartree): -403.14098
Heat capacity at 298.15 K (cal/mol K): 30.574
Atomization energy at 0 K (kcal/mol): -1901.37737036
Atomization energy at 298.15 K (kcal/mol): -1914.349863917
Atomization enthalpy at 298.15 K (kcal/mol): -1925.61176794
Atomization free energy at 298.15 K (kcal/mol): -1765.267530715