Molecule SMILES: C1OC1C1C2CC3C2N13
Rotational constants A, B, C (GHz): 3.69489, 1.45179, 1.39366
Dipole moment mu (Debye): 1.7221
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 985.6895
Zero-point vibrational energy (Hartree): 0.14907
Internal energy at 0 K (Hartree): -401.848467
Internal energy at 298.15 K (Hartree): -401.841491
Enthalpy at 298.15 K (Hartree): -401.840546
Free energy at 298.15 K (Hartree): -401.880093
Heat capacity at 298.15 K (cal/mol K): 27.72
Atomization energy at 0 K (kcal/mol): -1738.3040964941
Atomization energy at 298.15 K (kcal/mol): -1749.9249356651
Atomization enthalpy at 298.15 K (kcal/mol): -1760.000220169
Atomization free energy at 298.15 K (kcal/mol): -1615.2721719181