Molecule SMILES: O=C1C2CC3CC1CN23
Rotational constants A, B, C (GHz): 2.63168, 2.03366, 1.72698
Dipole moment mu (Debye): 2.357
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 873.0258
Zero-point vibrational energy (Hartree): 0.151835
Internal energy at 0 K (Hartree): -401.957647
Internal energy at 298.15 K (Hartree): -401.951408
Enthalpy at 298.15 K (Hartree): -401.950464
Free energy at 298.15 K (Hartree): -401.988024
Heat capacity at 298.15 K (cal/mol K): 26.39
Atomization energy at 0 K (kcal/mol): -1806.8155291141
Atomization energy at 298.15 K (kcal/mol): -1818.8988424181
Atomization enthalpy at 298.15 K (kcal/mol): -1828.974754431
Atomization free energy at 298.15 K (kcal/mol): -1682.9998457971