Molecule SMILES: CNC1(CN2CC12)C=O
Rotational constants A, B, C (GHz): 2.58074, 1.50274, 1.14953
Dipole moment mu (Debye): 1.3392
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 1110.3768
Zero-point vibrational energy (Hartree): 0.158744
Internal energy at 0 K (Hartree): -419.149616
Internal energy at 298.15 K (Hartree): -419.140811
Enthalpy at 298.15 K (Hartree): -419.139867
Free energy at 298.15 K (Hartree): -419.183145
Heat capacity at 298.15 K (cal/mol K): 32.731
Atomization energy at 0 K (kcal/mol): -1778.331013077
Atomization energy at 298.15 K (kcal/mol): -1789.692063522
Atomization enthalpy at 298.15 K (kcal/mol): -1800.36097154
Atomization free energy at 298.15 K (kcal/mol): -1649.499650323