Molecule SMILES: O=C1CC2C3CC3CN12
Rotational constants A, B, C (GHz): 2.99968, 1.65764, 1.43319
Dipole moment mu (Debye): 3.799
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 961.6906
Zero-point vibrational energy (Hartree): 0.150651
Internal energy at 0 K (Hartree): -401.966347
Internal energy at 298.15 K (Hartree): -401.959455
Enthalpy at 298.15 K (Hartree): -401.958511
Free energy at 298.15 K (Hartree): -401.9976
Heat capacity at 298.15 K (cal/mol K): 27.936
Atomization energy at 0 K (kcal/mol): -1812.2748574141
Atomization energy at 298.15 K (kcal/mol): -1823.9484073411
Atomization enthalpy at 298.15 K (kcal/mol): -1834.024319354
Atomization free energy at 298.15 K (kcal/mol): -1689.008871981