Molecule SMILES: C1C2CC1C1NC1CO2
Rotational constants A, B, C (GHz): 2.48063, 2.00204, 1.50992
Dipole moment mu (Debye): 2.4522
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 952.9848
Zero-point vibrational energy (Hartree): 0.174639
Internal energy at 0 K (Hartree): -403.102586
Internal energy at 298.15 K (Hartree): -403.095653
Enthalpy at 298.15 K (Hartree): -403.094709
Free energy at 298.15 K (Hartree): -403.133486
Heat capacity at 298.15 K (cal/mol K): 29.243
Atomization energy at 0 K (kcal/mol): -1897.423436151
Atomization energy at 298.15 K (kcal/mol): -1910.8483636971
Atomization enthalpy at 298.15 K (kcal/mol): -1922.11026772
Atomization free energy at 298.15 K (kcal/mol): -1760.5649782691