Molecule SMILES: CCC12COC3CN1C23
Rotational constants A, B, C (GHz): 3.27452, 1.42091, 1.24324
Dipole moment mu (Debye): 0.6057
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1089.7174
Zero-point vibrational energy (Hartree): 0.172339
Internal energy at 0 K (Hartree): -403.10531
Internal energy at 298.15 K (Hartree): -403.097519
Enthalpy at 298.15 K (Hartree): -403.096574
Free energy at 298.15 K (Hartree): -403.137575
Heat capacity at 298.15 K (cal/mol K): 30.831
Atomization energy at 0 K (kcal/mol): -1899.132770667
Atomization energy at 298.15 K (kcal/mol): -1912.019295491
Atomization enthalpy at 298.15 K (kcal/mol): -1923.280572005
Atomization free energy at 298.15 K (kcal/mol): -1763.1308625701