Molecule SMILES: C1NC11COC2CC2C1
Rotational constants A, B, C (GHz): 3.3313, 1.41118, 1.19175
Dipole moment mu (Debye): 2.6406
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1093.5376
Zero-point vibrational energy (Hartree): 0.173267
Internal energy at 0 K (Hartree): -403.103044
Internal energy at 298.15 K (Hartree): -403.095425
Enthalpy at 298.15 K (Hartree): -403.094481
Free energy at 298.15 K (Hartree): -403.135082
Heat capacity at 298.15 K (cal/mol K): 30.806
Atomization energy at 0 K (kcal/mol): -1897.710835273
Atomization energy at 298.15 K (kcal/mol): -1910.705291645
Atomization enthalpy at 298.15 K (kcal/mol): -1921.967195668
Atomization free energy at 298.15 K (kcal/mol): -1761.566482633