Molecule SMILES: CC1C2CC(C2)NC1=O
Rotational constants A, B, C (GHz): 2.53445, 1.74751, 1.28482
Dipole moment mu (Debye): 3.6711
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1043.9561
Zero-point vibrational energy (Hartree): 0.173477
Internal energy at 0 K (Hartree): -403.186191
Internal energy at 298.15 K (Hartree): -403.178342
Enthalpy at 298.15 K (Hartree): -403.177398
Free energy at 298.15 K (Hartree): -403.218341
Heat capacity at 298.15 K (cal/mol K): 31.564
Atomization energy at 0 K (kcal/mol): -1949.8863260961
Atomization energy at 298.15 K (kcal/mol): -1962.7364553981
Atomization enthalpy at 298.15 K (kcal/mol): -1973.998359421
Atomization free energy at 298.15 K (kcal/mol): -1813.8122544641