Molecule SMILES: CC12CCC1(O)C1NC21
Rotational constants A, B, C (GHz): 2.12821, 1.88916, 1.60971
Dipole moment mu (Debye): 2.2132
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 985.3123
Zero-point vibrational energy (Hartree): 0.171295
Internal energy at 0 K (Hartree): -403.10032
Internal energy at 298.15 K (Hartree): -403.092115
Enthalpy at 298.15 K (Hartree): -403.09117
Free energy at 298.15 K (Hartree): -403.132456
Heat capacity at 298.15 K (cal/mol K): 33.044
Atomization energy at 0 K (kcal/mol): -1896.0015007571
Atomization energy at 298.15 K (kcal/mol): -1908.628236855
Atomization enthalpy at 298.15 K (kcal/mol): -1919.889513369
Atomization free energy at 298.15 K (kcal/mol): -1759.918643999