Molecule SMILES: O=C1C2C3CCC1CN23
Rotational constants A, B, C (GHz): 2.51777, 1.90928, 1.69262
Dipole moment mu (Debye): 2.876
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 903.1456
Zero-point vibrational energy (Hartree): 0.151592
Internal energy at 0 K (Hartree): -401.965894
Internal energy at 298.15 K (Hartree): -401.959214
Enthalpy at 298.15 K (Hartree): -401.958269
Free energy at 298.15 K (Hartree): -401.996893
Heat capacity at 298.15 K (cal/mol K): 27.194
Atomization energy at 0 K (kcal/mol): -1811.9905958371
Atomization energy at 298.15 K (kcal/mol): -1823.797177672
Atomization enthalpy at 298.15 K (kcal/mol): -1833.872462176
Atomization free energy at 298.15 K (kcal/mol): -1688.5652231181