Molecule SMILES: CC12CCC3N1C2C3=O
Rotational constants A, B, C (GHz): 2.93427, 1.65045, 1.32621
Dipole moment mu (Debye): 3.103
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1004.9526
Zero-point vibrational energy (Hartree): 0.148764
Internal energy at 0 K (Hartree): -401.948005
Internal energy at 298.15 K (Hartree): -401.940545
Enthalpy at 298.15 K (Hartree): -401.9396
Free energy at 298.15 K (Hartree): -401.979653
Heat capacity at 298.15 K (cal/mol K): 29.57
Atomization energy at 0 K (kcal/mol): -1800.7650873361
Atomization energy at 298.15 K (kcal/mol): -1812.082212151
Atomization enthalpy at 298.15 K (kcal/mol): -1822.157496655
Atomization free energy at 298.15 K (kcal/mol): -1677.746967958