Molecule SMILES: CN1CC2CC12C(N)=O
Rotational constants A, B, C (GHz): 2.56976, 1.50301, 1.17763
Dipole moment mu (Debye): 3.305
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1108.9798
Zero-point vibrational energy (Hartree): 0.159554
Internal energy at 0 K (Hartree): -419.200175
Internal energy at 298.15 K (Hartree): -419.191444
Enthalpy at 298.15 K (Hartree): -419.1905
Free energy at 298.15 K (Hartree): -419.233304
Heat capacity at 298.15 K (cal/mol K): 33.502
Atomization energy at 0 K (kcal/mol): -1810.0572406081
Atomization energy at 298.15 K (kcal/mol): -1821.4647267191
Atomization enthalpy at 298.15 K (kcal/mol): -1832.133634737
Atomization free energy at 298.15 K (kcal/mol): -1680.974874254