Molecule SMILES: CC1(CC1)C2=NCCO2
Rotational constants A, B, C (GHz): 3.34251, 1.26661, 1.00862
Dipole moment mu (Debye): 1.1253
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1231.1208
Zero-point vibrational energy (Hartree): 0.171711
Internal energy at 0 K (Hartree): -403.162881
Internal energy at 298.15 K (Hartree): -403.154061
Enthalpy at 298.15 K (Hartree): -403.153116
Free energy at 298.15 K (Hartree): -403.197643
Heat capacity at 298.15 K (cal/mol K): 32.506
Atomization energy at 0 K (kcal/mol): -1935.2590913061
Atomization energy at 298.15 K (kcal/mol): -1947.4999093691
Atomization enthalpy at 298.15 K (kcal/mol): -1958.761185883
Atomization free energy at 298.15 K (kcal/mol): -1800.8240731821