Molecule SMILES: CN1C2C3CC3C1C2=O
Rotational constants A, B, C (GHz): 2.65233, 1.81018, 1.3922
Dipole moment mu (Debye): 3.2936
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 973.9177
Zero-point vibrational energy (Hartree): 0.148417
Internal energy at 0 K (Hartree): -401.892365
Internal energy at 298.15 K (Hartree): -401.8848
Enthalpy at 298.15 K (Hartree): -401.883856
Free energy at 298.15 K (Hartree): -401.924436
Heat capacity at 298.15 K (cal/mol K): 29.719
Atomization energy at 0 K (kcal/mol): -1765.850486576
Atomization energy at 298.15 K (kcal/mol): -1777.101722946
Atomization enthalpy at 298.15 K (kcal/mol): -1787.177634959
Atomization free energy at 298.15 K (kcal/mol): -1643.0978035051