Molecule SMILES: CC1C2C3N2CCC13O
Rotational constants A, B, C (GHz): 2.08681, 1.93383, 1.63309
Dipole moment mu (Debye): 2.1868
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 976.969
Zero-point vibrational energy (Hartree): 0.171914
Internal energy at 0 K (Hartree): -403.111634
Internal energy at 298.15 K (Hartree): -403.103685
Enthalpy at 298.15 K (Hartree): -403.102741
Free energy at 298.15 K (Hartree): -403.143417
Heat capacity at 298.15 K (cal/mol K): 32.184
Atomization energy at 0 K (kcal/mol): -1903.101137583
Atomization energy at 298.15 K (kcal/mol): -1915.888515985
Atomization enthalpy at 298.15 K (kcal/mol): -1927.150420008
Atomization free energy at 298.15 K (kcal/mol): -1766.796770148