Molecule SMILES: CC12C3CC1(O)C(=N)N23
Rotational constants A, B, C (GHz): 2.23206, 1.76573, 1.63102
Dipole moment mu (Debye): 2.0341
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 958.6751
Zero-point vibrational energy (Hartree): 0.135637
Internal energy at 0 K (Hartree): -417.95418
Internal energy at 298.15 K (Hartree): -417.946133
Enthalpy at 298.15 K (Hartree): -417.945189
Free energy at 298.15 K (Hartree): -417.986386
Heat capacity at 298.15 K (cal/mol K): 31.136
Atomization energy at 0 K (kcal/mol): -1656.0357840671
Atomization energy at 298.15 K (kcal/mol): -1666.095380846
Atomization enthalpy at 298.15 K (kcal/mol): -1675.5782968541
Atomization free energy at 298.15 K (kcal/mol): -1539.745188678