Molecule SMILES: CC12CN3C1C(O)C23C
Rotational constants A, B, C (GHz): 2.13046, 1.76873, 1.55505
Dipole moment mu (Debye): 1.3754
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 1019.8764
Zero-point vibrational energy (Hartree): 0.169396
Internal energy at 0 K (Hartree): -403.060265
Internal energy at 298.15 K (Hartree): -403.051467
Enthalpy at 298.15 K (Hartree): -403.050523
Free energy at 298.15 K (Hartree): -403.092907
Heat capacity at 298.15 K (cal/mol K): 34.252
Atomization energy at 0 K (kcal/mol): -1870.8666277621
Atomization energy at 298.15 K (kcal/mol): -1883.1212510231
Atomization enthalpy at 298.15 K (kcal/mol): -1894.383155046
Atomization free energy at 298.15 K (kcal/mol): -1735.1012905581