Molecule SMILES: OC12CCOC3C1NC23
Rotational constants A, B, C (GHz): 2.78533, 1.96543, 1.36641
Dipole moment mu (Debye): 1.0221
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 940.0993
Zero-point vibrational energy (Hartree): 0.150461
Internal energy at 0 K (Hartree): -439.021176
Internal energy at 298.15 K (Hartree): -439.014482
Enthalpy at 298.15 K (Hartree): -439.013538
Free energy at 298.15 K (Hartree): -439.051844
Heat capacity at 298.15 K (cal/mol K): 28.308
Atomization energy at 0 K (kcal/mol): -1710.0046956121
Atomization energy at 298.15 K (kcal/mol): -1721.801864812
Atomization enthalpy at 298.15 K (kcal/mol): -1731.877776825
Atomization free energy at 298.15 K (kcal/mol): -1586.115593742