Molecule SMILES: CC1N2C(C)C(=O)C12C
Rotational constants A, B, C (GHz): 2.04933, 1.64754, 1.27857
Dipole moment mu (Debye): 1.9734
Isotropic polarizability alpha (Bohr^3): 80.32
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1127.1361
Zero-point vibrational energy (Hartree): 0.168822
Internal energy at 0 K (Hartree): -403.132307
Internal energy at 298.15 K (Hartree): -403.122695
Enthalpy at 298.15 K (Hartree): -403.121751
Free energy at 298.15 K (Hartree): -403.166325
Heat capacity at 298.15 K (cal/mol K): 35.463
Atomization energy at 0 K (kcal/mol): -1916.0736311401
Atomization energy at 298.15 K (kcal/mol): -1927.8174620751
Atomization enthalpy at 298.15 K (kcal/mol): -1939.079366098
Atomization free energy at 298.15 K (kcal/mol): -1781.17174632