Molecule SMILES: C1CC12CC(=O)CNC2
Rotational constants A, B, C (GHz): 2.65515, 1.4292, 1.08983
Dipole moment mu (Debye): 2.477
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 1156.6868
Zero-point vibrational energy (Hartree): 0.172781
Internal energy at 0 K (Hartree): -403.156439
Internal energy at 298.15 K (Hartree): -403.1483
Enthalpy at 298.15 K (Hartree): -403.147356
Free energy at 298.15 K (Hartree): -403.189219
Heat capacity at 298.15 K (cal/mol K): 32.046
Atomization energy at 0 K (kcal/mol): -1931.216678328
Atomization energy at 298.15 K (kcal/mol): -1943.8848300201
Atomization enthalpy at 298.15 K (kcal/mol): -1955.146734043
Atomization free energy at 298.15 K (kcal/mol): -1795.537937366