Molecule SMILES: CC12C3CC1N3CC2=O
Rotational constants A, B, C (GHz): 2.78332, 1.94425, 1.33276
Dipole moment mu (Debye): 2.1722
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 964.8672
Zero-point vibrational energy (Hartree): 0.148398
Internal energy at 0 K (Hartree): -401.91113
Internal energy at 298.15 K (Hartree): -401.903746
Enthalpy at 298.15 K (Hartree): -401.902802
Free energy at 298.15 K (Hartree): -401.942812
Heat capacity at 298.15 K (cal/mol K): 29.349
Atomization energy at 0 K (kcal/mol): -1777.6256929611
Atomization energy at 298.15 K (kcal/mol): -1788.9905084601
Atomization enthalpy at 298.15 K (kcal/mol): -1799.066420473
Atomization free energy at 298.15 K (kcal/mol): -1654.6289088891