Molecule SMILES: CN1C2C3CC3(C=O)C12
Rotational constants A, B, C (GHz): 2.84399, 1.54065, 1.20764
Dipole moment mu (Debye): 1.826
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1053.8077
Zero-point vibrational energy (Hartree): 0.147011
Internal energy at 0 K (Hartree): -401.891005
Internal energy at 298.15 K (Hartree): -401.882961
Enthalpy at 298.15 K (Hartree): -401.882016
Free energy at 298.15 K (Hartree): -401.923549
Heat capacity at 298.15 K (cal/mol K): 30.691
Atomization energy at 0 K (kcal/mol): -1764.997074336
Atomization energy at 298.15 K (kcal/mol): -1775.9477338951
Atomization enthalpy at 298.15 K (kcal/mol): -1786.023018399
Atomization free energy at 298.15 K (kcal/mol): -1642.541203022