Molecule SMILES: CC12CN3CCC1(O)C23
Rotational constants A, B, C (GHz): 2.54354, 1.91333, 1.34221
Dipole moment mu (Debye): 1.0727
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1009.968
Zero-point vibrational energy (Hartree): 0.171936
Internal energy at 0 K (Hartree): -403.107506
Internal energy at 298.15 K (Hartree): -403.099537
Enthalpy at 298.15 K (Hartree): -403.098592
Free energy at 298.15 K (Hartree): -403.139269
Heat capacity at 298.15 K (cal/mol K): 32.329
Atomization energy at 0 K (kcal/mol): -1900.510780431
Atomization energy at 298.15 K (kcal/mol): -1913.2856086531
Atomization enthalpy at 298.15 K (kcal/mol): -1924.546885167
Atomization free energy at 298.15 K (kcal/mol): -1764.1938628161