Molecule SMILES: CCC1C(=N)OC11CC1
Rotational constants A, B, C (GHz): 2.42246, 1.37402, 0.97691
Dipole moment mu (Debye): 2.5047
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1266.9279
Zero-point vibrational energy (Hartree): 0.170203
Internal energy at 0 K (Hartree): -403.139693
Internal energy at 298.15 K (Hartree): -403.130718
Enthalpy at 298.15 K (Hartree): -403.129774
Free energy at 298.15 K (Hartree): -403.173464
Heat capacity at 298.15 K (cal/mol K): 33.966
Atomization energy at 0 K (kcal/mol): -1920.708412614
Atomization energy at 298.15 K (kcal/mol): -1932.851966782
Atomization enthalpy at 298.15 K (kcal/mol): -1944.113870805
Atomization free energy at 298.15 K (kcal/mol): -1785.6515330711