Molecule SMILES: C1C2C3COC1CN23
Rotational constants A, B, C (GHz): 3.13706, 2.81553, 2.38377
Dipole moment mu (Debye): 0.8124
Isotropic polarizability alpha (Bohr^3): 65.94
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 690.7541
Zero-point vibrational energy (Hartree): 0.146413
Internal energy at 0 K (Hartree): -363.85004
Internal energy at 298.15 K (Hartree): -363.844353
Enthalpy at 298.15 K (Hartree): -363.843408
Free energy at 298.15 K (Hartree): -363.879538
Heat capacity at 298.15 K (cal/mol K): 23.649
Atomization energy at 0 K (kcal/mol): -1643.139219099
Atomization energy at 298.15 K (kcal/mol): -1654.6797371181
Atomization enthalpy at 298.15 K (kcal/mol): -1664.162653126
Atomization free energy at 298.15 K (kcal/mol): -1527.8990737761