Molecule SMILES: CC1CNC2COC2=N1
Rotational constants A, B, C (GHz): 3.12648, 1.45629, 1.14808
Dipole moment mu (Debye): 3.9282
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1105.0376
Zero-point vibrational energy (Hartree): 0.162144
Internal energy at 0 K (Hartree): -419.188837
Internal energy at 298.15 K (Hartree): -419.181166
Enthalpy at 298.15 K (Hartree): -419.180222
Free energy at 298.15 K (Hartree): -419.220897
Heat capacity at 298.15 K (cal/mol K): 30.18
Atomization energy at 0 K (kcal/mol): -1802.942543566
Atomization energy at 298.15 K (kcal/mol): -1815.0151892171
Atomization enthalpy at 298.15 K (kcal/mol): -1825.684097235
Atomization free energy at 298.15 K (kcal/mol): -1673.189370091