Molecule SMILES: CCC1=NCC2CC2O1
Rotational constants A, B, C (GHz): 3.50288, 1.20171, 1.01454
Dipole moment mu (Debye): 1.6542
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1249.0881
Zero-point vibrational energy (Hartree): 0.172053
Internal energy at 0 K (Hartree): -403.15728
Internal energy at 298.15 K (Hartree): -403.148763
Enthalpy at 298.15 K (Hartree): -403.147819
Free energy at 298.15 K (Hartree): -403.191035
Heat capacity at 298.15 K (cal/mol K): 32.156
Atomization energy at 0 K (kcal/mol): -1931.7444133971
Atomization energy at 298.15 K (kcal/mol): -1944.175366687
Atomization enthalpy at 298.15 K (kcal/mol): -1955.43727071
Atomization free energy at 298.15 K (kcal/mol): -1796.67749371