Molecule SMILES: O=C1CC2C3CC1CN23
Rotational constants A, B, C (GHz): 3.01489, 1.74448, 1.54124
Dipole moment mu (Debye): 1.921
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 918.1504
Zero-point vibrational energy (Hartree): 0.151189
Internal energy at 0 K (Hartree): -401.970349
Internal energy at 298.15 K (Hartree): -401.963733
Enthalpy at 298.15 K (Hartree): -401.962789
Free energy at 298.15 K (Hartree): -402.001299
Heat capacity at 298.15 K (cal/mol K): 27.235
Atomization energy at 0 K (kcal/mol): -1814.7861484321
Atomization energy at 298.15 K (kcal/mol): -1826.6328908431
Atomization enthalpy at 298.15 K (kcal/mol): -1836.708802856
Atomization free energy at 298.15 K (kcal/mol): -1691.3300277721