Molecule SMILES: CC1NCCOC1=N
Rotational constants A, B, C (GHz): 2.94561, 2.19576, 1.33839
Dipole moment mu (Debye): 3.1612
Isotropic polarizability alpha (Bohr^3): 69.84
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 928.2047
Zero-point vibrational energy (Hartree): 0.15609
Internal energy at 0 K (Hartree): -381.129688
Internal energy at 298.15 K (Hartree): -381.12209
Enthalpy at 298.15 K (Hartree): -381.121146
Free energy at 298.15 K (Hartree): -381.161588
Heat capacity at 298.15 K (cal/mol K): 28.894
Atomization energy at 0 K (kcal/mol): -1669.674064673
Atomization energy at 298.15 K (kcal/mol): -1680.9033382281
Atomization enthalpy at 298.15 K (kcal/mol): -1690.97987775
Atomization free energy at 298.15 K (kcal/mol): -1548.947608163