Molecule SMILES: CC12CC3C(CO1)N3C2
Rotational constants A, B, C (GHz): 2.82504, 1.86, 1.58894
Dipole moment mu (Debye): 0.8263
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 940.629
Zero-point vibrational energy (Hartree): 0.173613
Internal energy at 0 K (Hartree): -403.145893
Internal energy at 298.15 K (Hartree): -403.138657
Enthalpy at 298.15 K (Hartree): -403.137713
Free energy at 298.15 K (Hartree): -403.177003
Heat capacity at 298.15 K (cal/mol K): 29.986
Atomization energy at 0 K (kcal/mol): -1924.5989684141
Atomization energy at 298.15 K (kcal/mol): -1937.8337607331
Atomization enthalpy at 298.15 K (kcal/mol): -1949.095664756
Atomization free energy at 298.15 K (kcal/mol): -1787.8722874221