Molecule SMILES: N=C1CNC2CC2CO1
Rotational constants A, B, C (GHz): 3.36922, 1.38264, 1.06416
Dipole moment mu (Debye): 3.2564
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1132.1327
Zero-point vibrational energy (Hartree): 0.162425
Internal energy at 0 K (Hartree): -419.190072
Internal energy at 298.15 K (Hartree): -419.182361
Enthalpy at 298.15 K (Hartree): -419.181417
Free energy at 298.15 K (Hartree): -419.222351
Heat capacity at 298.15 K (cal/mol K): 30.573
Atomization energy at 0 K (kcal/mol): -1803.717517181
Atomization energy at 298.15 K (kcal/mol): -1815.7650624721
Atomization enthalpy at 298.15 K (kcal/mol): -1826.43397049
Atomization free energy at 298.15 K (kcal/mol): -1674.101768177