Molecule SMILES: c1nc(c(o1)N2CC2)O
Rotational constants A, B, C (GHz): 3.21389, 1.38192, 1.04545
Dipole moment mu (Debye): 1.7604
Isotropic polarizability alpha (Bohr^3): 69.98
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1107.3842
Zero-point vibrational energy (Hartree): 0.113416
Internal energy at 0 K (Hartree): -453.935074
Internal energy at 298.15 K (Hartree): -453.927484
Enthalpy at 298.15 K (Hartree): -453.92654
Free energy at 298.15 K (Hartree): -453.967747
Heat capacity at 298.15 K (cal/mol K): 28.26
Atomization energy at 0 K (kcal/mol): -1507.713364264
Atomization energy at 298.15 K (kcal/mol): -1516.281999659
Atomization enthalpy at 298.15 K (kcal/mol): -1524.578923657
Atomization free energy at 298.15 K (kcal/mol): -1404.830753678