Molecule SMILES: O=C1C2CC3CC1N23
Rotational constants A, B, C (GHz): 3.84875, 2.35001, 1.91759
Dipole moment mu (Debye): 2.682
Isotropic polarizability alpha (Bohr^3): 63.92
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 723.8719
Zero-point vibrational energy (Hartree): 0.120862
Internal energy at 0 K (Hartree): -362.620283
Internal energy at 298.15 K (Hartree): -362.614441
Enthalpy at 298.15 K (Hartree): -362.613497
Free energy at 298.15 K (Hartree): -362.650112
Heat capacity at 298.15 K (cal/mol K): 23.278
Atomization energy at 0 K (kcal/mol): -1499.3072537
Atomization energy at 298.15 K (kcal/mol): -1508.9734023361
Atomization enthalpy at 298.15 K (kcal/mol): -1517.270953843
Atomization free energy at 298.15 K (kcal/mol): -1397.645775628