Molecule SMILES: c1[nH]c(c(n1)N2CC2)O
Rotational constants A, B, C (GHz): 3.1088, 1.3964, 1.04173
Dipole moment mu (Debye): 1.5586
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.1908
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1120.7982
Zero-point vibrational energy (Hartree): 0.126147
Internal energy at 0 K (Hartree): -434.066353
Internal energy at 298.15 K (Hartree): -434.058589
Enthalpy at 298.15 K (Hartree): -434.057645
Free energy at 298.15 K (Hartree): -434.098947
Heat capacity at 298.15 K (cal/mol K): 29.507
Atomization energy at 0 K (kcal/mol): -1577.82117978
Atomization energy at 298.15 K (kcal/mol): -1587.169181353
Atomization enthalpy at 298.15 K (kcal/mol): -1596.059101356
Atomization free energy at 298.15 K (kcal/mol): -1468.15143185