Molecule SMILES: CC1CNC2=C1OC=C2
Rotational constants A, B, C (GHz): 2.93899, 1.6276, 1.09429
Dipole moment mu (Debye): 1.2784
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.1806
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1095.9243
Zero-point vibrational energy (Hartree): 0.150484
Internal energy at 0 K (Hartree): -401.965413
Internal energy at 298.15 K (Hartree): -401.95788
Enthalpy at 298.15 K (Hartree): -401.956936
Free energy at 298.15 K (Hartree): -401.997375
Heat capacity at 298.15 K (cal/mol K): 29.517
Atomization energy at 0 K (kcal/mol): -1811.6887640081
Atomization energy at 298.15 K (kcal/mol): -1822.960080666
Atomization enthalpy at 298.15 K (kcal/mol): -1833.035992679
Atomization free energy at 298.15 K (kcal/mol): -1688.867682456