Molecule SMILES: C1C2C3OC4CN2C13C4
Rotational constants A, B, C (GHz): 3.17344, 2.01595, 1.96622
Dipole moment mu (Debye): 0.8088
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 817.6336
Zero-point vibrational energy (Hartree): 0.151201
Internal energy at 0 K (Hartree): -401.859197
Internal energy at 298.15 K (Hartree): -401.853493
Enthalpy at 298.15 K (Hartree): -401.852549
Free energy at 298.15 K (Hartree): -401.888757
Heat capacity at 298.15 K (cal/mol K): 25.714
Atomization energy at 0 K (kcal/mol): -1745.0372680641
Atomization energy at 298.15 K (kcal/mol): -1757.456298683
Atomization enthalpy at 298.15 K (kcal/mol): -1767.532210696
Atomization free energy at 298.15 K (kcal/mol): -1620.708909894