Molecule SMILES: CC12C3CC1C(CO)N23
Rotational constants A, B, C (GHz): 2.74466, 1.40933, 1.1852
Dipole moment mu (Debye): 3.0346
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.3303
Electronic spatial extent r2 (Bohr^2): 1129.8506
Zero-point vibrational energy (Hartree): 0.171655
Internal energy at 0 K (Hartree): -403.084794
Internal energy at 298.15 K (Hartree): -403.076574
Enthalpy at 298.15 K (Hartree): -403.07563
Free energy at 298.15 K (Hartree): -403.11741
Heat capacity at 298.15 K (cal/mol K): 32.212
Atomization energy at 0 K (kcal/mol): -1886.2587960231
Atomization energy at 298.15 K (kcal/mol): -1898.8761194861
Atomization enthalpy at 298.15 K (kcal/mol): -1910.138023509
Atomization free energy at 298.15 K (kcal/mol): -1750.4771435851