Molecule SMILES: OCC1=NCC2(CC2)N1
Rotational constants A, B, C (GHz): 4.67028, 0.96958, 0.87396
Dipole moment mu (Debye): 3.7689
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1350.1633
Zero-point vibrational energy (Hartree): 0.159988
Internal energy at 0 K (Hartree): -419.201788
Internal energy at 298.15 K (Hartree): -419.1932
Enthalpy at 298.15 K (Hartree): -419.192256
Free energy at 298.15 K (Hartree): -419.235275
Heat capacity at 298.15 K (cal/mol K): 32.605
Atomization energy at 0 K (kcal/mol): -1811.0694126251
Atomization energy at 298.15 K (kcal/mol): -1822.5666325231
Atomization enthalpy at 298.15 K (kcal/mol): -1833.235540541
Atomization free energy at 298.15 K (kcal/mol): -1682.2116944931