Molecule SMILES: C1CCC2N=COC2C1
Rotational constants A, B, C (GHz): 3.20414, 1.48955, 1.08419
Dipole moment mu (Debye): 2.0193
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1117.5255
Zero-point vibrational energy (Hartree): 0.175483
Internal energy at 0 K (Hartree): -403.180398
Internal energy at 298.15 K (Hartree): -403.173345
Enthalpy at 298.15 K (Hartree): -403.172401
Free energy at 298.15 K (Hartree): -403.211627
Heat capacity at 298.15 K (cal/mol K): 29.01
Atomization energy at 0 K (kcal/mol): -1946.2511664591
Atomization energy at 298.15 K (kcal/mol): -1959.600792925
Atomization enthalpy at 298.15 K (kcal/mol): -1970.862696948
Atomization free energy at 298.15 K (kcal/mol): -1809.5991590381