Molecule SMILES: CC1(CO)CC2NC2C1
Rotational constants A, B, C (GHz): 2.93634, 1.19737, 1.11893
Dipole moment mu (Debye): 0.8788
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1212.4309
Zero-point vibrational energy (Hartree): 0.195335
Internal energy at 0 K (Hartree): -404.332114
Internal energy at 298.15 K (Hartree): -404.323221
Enthalpy at 298.15 K (Hartree): -404.322277
Free energy at 298.15 K (Hartree): -404.365618
Heat capacity at 298.15 K (cal/mol K): 35.091
Atomization energy at 0 K (kcal/mol): -2041.1117019891
Atomization energy at 298.15 K (kcal/mol): -2055.083817383
Atomization enthalpy at 298.15 K (kcal/mol): -2067.531713416
Atomization free energy at 298.15 K (kcal/mol): -1892.516315771