Molecule SMILES: C1C2NC22COCCC12
Rotational constants A, B, C (GHz): 2.94897, 1.65289, 1.22115
Dipole moment mu (Debye): 2.1533
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0894
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 1049.2196
Zero-point vibrational energy (Hartree): 0.174272
Internal energy at 0 K (Hartree): -403.111986
Internal energy at 298.15 K (Hartree): -403.104806
Enthalpy at 298.15 K (Hartree): -403.103862
Free energy at 298.15 K (Hartree): -403.143343
Heat capacity at 298.15 K (cal/mol K): 29.539
Atomization energy at 0 K (kcal/mol): -1903.322020751
Atomization energy at 298.15 K (kcal/mol): -1916.591953574
Atomization enthalpy at 298.15 K (kcal/mol): -1927.853857597
Atomization free energy at 298.15 K (kcal/mol): -1766.750334482