Molecule SMILES: CC1CC2C(CO1)N2C
Rotational constants A, B, C (GHz): 2.79871, 1.31494, 1.16305
Dipole moment mu (Debye): 0.9623
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1189.4211
Zero-point vibrational energy (Hartree): 0.1952
Internal energy at 0 K (Hartree): -404.321875
Internal energy at 298.15 K (Hartree): -404.313071
Enthalpy at 298.15 K (Hartree): -404.312127
Free energy at 298.15 K (Hartree): -404.354918
Heat capacity at 298.15 K (cal/mol K): 34.251
Atomization energy at 0 K (kcal/mol): -2034.686637338
Atomization energy at 298.15 K (kcal/mol): -2048.7146010331
Atomization enthalpy at 298.15 K (kcal/mol): -2061.162497066
Atomization free energy at 298.15 K (kcal/mol): -1885.8019694711