Molecule SMILES: CC1CC2C3N2CC13O
Rotational constants A, B, C (GHz): 2.43391, 1.90884, 1.40166
Dipole moment mu (Debye): 2.5411
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 996.0993
Zero-point vibrational energy (Hartree): 0.171799
Internal energy at 0 K (Hartree): -403.112323
Internal energy at 298.15 K (Hartree): -403.104386
Enthalpy at 298.15 K (Hartree): -403.103442
Free energy at 298.15 K (Hartree): -403.144118
Heat capacity at 298.15 K (cal/mol K): 32.228
Atomization energy at 0 K (kcal/mol): -1903.533491284
Atomization energy at 298.15 K (kcal/mol): -1916.328399794
Atomization enthalpy at 298.15 K (kcal/mol): -1927.590303817
Atomization free energy at 298.15 K (kcal/mol): -1767.2366539571