Molecule SMILES: C1C2C3N1C2C31COC1
Rotational constants A, B, C (GHz): 5.05677, 1.24911, 1.15443
Dipole moment mu (Debye): 2.3634
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1077.2881
Zero-point vibrational energy (Hartree): 0.148634
Internal energy at 0 K (Hartree): -401.814662
Internal energy at 298.15 K (Hartree): -401.807693
Enthalpy at 298.15 K (Hartree): -401.806749
Free energy at 298.15 K (Hartree): -401.846433
Heat capacity at 298.15 K (cal/mol K): 27.352
Atomization energy at 0 K (kcal/mol): -1717.091154749
Atomization energy at 298.15 K (kcal/mol): -1728.716386483
Atomization enthalpy at 298.15 K (kcal/mol): -1738.792298496
Atomization free energy at 298.15 K (kcal/mol): -1594.150218978