Molecule SMILES: CC12CC1(C)NC(=O)N2
Rotational constants A, B, C (GHz): 2.68311, 1.52268, 1.17671
Dipole moment mu (Debye): 4.1259
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0543
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1102.7123
Zero-point vibrational energy (Hartree): 0.159632
Internal energy at 0 K (Hartree): -419.254913
Internal energy at 298.15 K (Hartree): -419.246231
Enthalpy at 298.15 K (Hartree): -419.245287
Free energy at 298.15 K (Hartree): -419.287509
Heat capacity at 298.15 K (cal/mol K): 34.045
Atomization energy at 0 K (kcal/mol): -1844.40582825
Atomization energy at 298.15 K (kcal/mol): -1855.8440623021
Atomization enthalpy at 298.15 K (kcal/mol): -1866.5129703201
Atomization free energy at 298.15 K (kcal/mol): -1714.9889995991