Molecule SMILES: CN1CC11C2OC1C2O
Rotational constants A, B, C (GHz): 3.06112, 1.43176, 1.1585
Dipole moment mu (Debye): 2.7118
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0561
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 1092.1321
Zero-point vibrational energy (Hartree): 0.145751
Internal energy at 0 K (Hartree): -438.962002
Internal energy at 298.15 K (Hartree): -438.953653
Enthalpy at 298.15 K (Hartree): -438.952709
Free energy at 298.15 K (Hartree): -438.994664
Heat capacity at 298.15 K (cal/mol K): 32.041
Atomization energy at 0 K (kcal/mol): -1672.872478046
Atomization energy at 298.15 K (kcal/mol): -1683.631119851
Atomization enthalpy at 298.15 K (kcal/mol): -1693.707031864
Atomization free energy at 298.15 K (kcal/mol): -1550.234629122