Molecule SMILES: CCC12CCC1OC2=N
Rotational constants A, B, C (GHz): 2.26335, 1.6498, 1.19184
Dipole moment mu (Debye): 2.5159
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1124.7657
Zero-point vibrational energy (Hartree): 0.171285
Internal energy at 0 K (Hartree): -403.143608
Internal energy at 298.15 K (Hartree): -403.134996
Enthalpy at 298.15 K (Hartree): -403.134052
Free energy at 298.15 K (Hartree): -403.176884
Heat capacity at 298.15 K (cal/mol K): 32.78
Atomization energy at 0 K (kcal/mol): -1923.165110349
Atomization energy at 298.15 K (kcal/mol): -1935.5364502841
Atomization enthalpy at 298.15 K (kcal/mol): -1946.798354307
Atomization free energy at 298.15 K (kcal/mol): -1787.797613851