Molecule SMILES: CC12CC3CC3(O)C1N2
Rotational constants A, B, C (GHz): 3.05089, 1.47625, 1.23505
Dipole moment mu (Debye): 1.8601
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1081.4319
Zero-point vibrational energy (Hartree): 0.17166
Internal energy at 0 K (Hartree): -403.12585
Internal energy at 298.15 K (Hartree): -403.117638
Enthalpy at 298.15 K (Hartree): -403.116694
Free energy at 298.15 K (Hartree): -403.157914
Heat capacity at 298.15 K (cal/mol K): 33.224
Atomization energy at 0 K (kcal/mol): -1912.0218055271
Atomization energy at 298.15 K (kcal/mol): -1924.6441490621
Atomization enthalpy at 298.15 K (kcal/mol): -1935.906053085
Atomization free energy at 298.15 K (kcal/mol): -1775.8937681211