Molecule SMILES: OCC12CN3C(CC13)C2
Rotational constants A, B, C (GHz): 3.4731, 1.34927, 1.29689
Dipole moment mu (Debye): 2.4769
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1063.5539
Zero-point vibrational energy (Hartree): 0.173301
Internal energy at 0 K (Hartree): -403.088247
Internal energy at 298.15 K (Hartree): -403.080745
Enthalpy at 298.15 K (Hartree): -403.079801
Free energy at 298.15 K (Hartree): -403.120197
Heat capacity at 298.15 K (cal/mol K): 30.318
Atomization energy at 0 K (kcal/mol): -1888.4255846
Atomization energy at 298.15 K (kcal/mol): -1901.493459525
Atomization enthalpy at 298.15 K (kcal/mol): -1912.755363548
Atomization free energy at 298.15 K (kcal/mol): -1752.226011168