Molecule SMILES: CC12CN1CCC21CO1
Rotational constants A, B, C (GHz): 2.43291, 1.8409, 1.31894
Dipole moment mu (Debye): 2.2763
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1033.0178
Zero-point vibrational energy (Hartree): 0.171441
Internal energy at 0 K (Hartree): -403.116888
Internal energy at 298.15 K (Hartree): -403.108796
Enthalpy at 298.15 K (Hartree): -403.107852
Free energy at 298.15 K (Hartree): -403.149106
Heat capacity at 298.15 K (cal/mol K): 32.21
Atomization energy at 0 K (kcal/mol): -1906.3980698691
Atomization energy at 298.15 K (kcal/mol): -1919.095714484
Atomization enthalpy at 298.15 K (kcal/mol): -1930.357618507
Atomization free energy at 298.15 K (kcal/mol): -1770.3666688491