Molecule SMILES: O=C1CCC2CC3C1N23
Rotational constants A, B, C (GHz): 2.80385, 1.79422, 1.36616
Dipole moment mu (Debye): 3.3051
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 966.7277
Zero-point vibrational energy (Hartree): 0.150505
Internal energy at 0 K (Hartree): -401.937294
Internal energy at 298.15 K (Hartree): -401.930433
Enthalpy at 298.15 K (Hartree): -401.929489
Free energy at 298.15 K (Hartree): -401.968517
Heat capacity at 298.15 K (cal/mol K): 27.902
Atomization energy at 0 K (kcal/mol): -1794.0438384371
Atomization energy at 298.15 K (kcal/mol): -1805.736841143
Atomization enthalpy at 298.15 K (kcal/mol): -1815.812753156
Atomization free energy at 298.15 K (kcal/mol): -1670.7590277341