Molecule SMILES: C1C2N1CC21COC=N1
Rotational constants A, B, C (GHz): 4.20638, 1.31878, 1.21002
Dipole moment mu (Debye): 2.4302
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1036.1983
Zero-point vibrational energy (Hartree): 0.138071
Internal energy at 0 K (Hartree): -417.967454
Internal energy at 298.15 K (Hartree): -417.96044
Enthalpy at 298.15 K (Hartree): -417.959496
Free energy at 298.15 K (Hartree): -417.999172
Heat capacity at 298.15 K (cal/mol K): 27.329
Atomization energy at 0 K (kcal/mol): -1664.365338533
Atomization energy at 298.15 K (kcal/mol): -1675.0731521091
Atomization enthalpy at 298.15 K (kcal/mol): -1684.556068117
Atomization free energy at 298.15 K (kcal/mol): -1547.768518752