Molecule SMILES: CC12C3C4C1C2(O)CN34
Rotational constants A, B, C (GHz): 2.63328, 2.03486, 1.50578
Dipole moment mu (Debye): 1.6063
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 923.0276
Zero-point vibrational energy (Hartree): 0.148148
Internal energy at 0 K (Hartree): -401.885941
Internal energy at 298.15 K (Hartree): -401.878557
Enthalpy at 298.15 K (Hartree): -401.877613
Free energy at 298.15 K (Hartree): -401.917145
Heat capacity at 298.15 K (cal/mol K): 30.194
Atomization energy at 0 K (kcal/mol): -1761.8193687601
Atomization energy at 298.15 K (kcal/mol): -1773.1841842591
Atomization enthalpy at 298.15 K (kcal/mol): -1783.260096272
Atomization free energy at 298.15 K (kcal/mol): -1638.5226353861