Molecule SMILES: O=C1CCC2CC2CN1
Rotational constants A, B, C (GHz): 3.18398, 1.32036, 1.02107
Dipole moment mu (Debye): 3.729
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1181.7696
Zero-point vibrational energy (Hartree): 0.174204
Internal energy at 0 K (Hartree): -403.17995
Internal energy at 298.15 K (Hartree): -403.172007
Enthalpy at 298.15 K (Hartree): -403.171062
Free energy at 298.15 K (Hartree): -403.21255
Heat capacity at 298.15 K (cal/mol K): 31.502
Atomization energy at 0 K (kcal/mol): -1945.9700424271
Atomization energy at 298.15 K (kcal/mol): -1958.761185883
Atomization enthalpy at 298.15 K (kcal/mol): -1970.022462397
Atomization free energy at 298.15 K (kcal/mol): -1810.1783498451