Molecule SMILES: C1CN2C1C1C3OC3C21
Rotational constants A, B, C (GHz): 3.13459, 1.84516, 1.74426
Dipole moment mu (Debye): 1.6677
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2051
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 869.9653
Zero-point vibrational energy (Hartree): 0.149585
Internal energy at 0 K (Hartree): -401.833192
Internal energy at 298.15 K (Hartree): -401.826819
Enthalpy at 298.15 K (Hartree): -401.825875
Free energy at 298.15 K (Hartree): -401.863585
Heat capacity at 298.15 K (cal/mol K): 26.939
Atomization energy at 0 K (kcal/mol): -1728.718896519
Atomization energy at 298.15 K (kcal/mol): -1740.7181236171
Atomization enthalpy at 298.15 K (kcal/mol): -1750.79403563
Atomization free energy at 298.15 K (kcal/mol): -1604.913253346