Molecule SMILES: CC1C2C3CC2(CO)N13
Rotational constants A, B, C (GHz): 2.50064, 1.61603, 1.13914
Dipole moment mu (Debye): 2.6671
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1128.2213
Zero-point vibrational energy (Hartree): 0.170585
Internal energy at 0 K (Hartree): -403.047035
Internal energy at 298.15 K (Hartree): -403.038607
Enthalpy at 298.15 K (Hartree): -403.037663
Free energy at 298.15 K (Hartree): -403.07983
Heat capacity at 298.15 K (cal/mol K): 32.808
Atomization energy at 0 K (kcal/mol): -1862.5646836921
Atomization energy at 298.15 K (kcal/mol): -1875.0514852831
Atomization enthalpy at 298.15 K (kcal/mol): -1886.313389306
Atomization free energy at 298.15 K (kcal/mol): -1726.8953553651