Molecule SMILES: CC1CC2(CC2)NC1=O
Rotational constants A, B, C (GHz): 3.09079, 1.25378, 0.99341
Dipole moment mu (Debye): 3.6029
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1242.1228
Zero-point vibrational energy (Hartree): 0.171578
Internal energy at 0 K (Hartree): -403.190645
Internal energy at 298.15 K (Hartree): -403.181986
Enthalpy at 298.15 K (Hartree): -403.181042
Free energy at 298.15 K (Hartree): -403.223914
Heat capacity at 298.15 K (cal/mol K): 33.543
Atomization energy at 0 K (kcal/mol): -1952.6812511821
Atomization energy at 298.15 K (kcal/mol): -1965.0230981941
Atomization enthalpy at 298.15 K (kcal/mol): -1976.285002217
Atomization free energy at 298.15 K (kcal/mol): -1817.3093621211