Molecule SMILES: c1c[nH]c(c1N2CC2)O
Rotational constants A, B, C (GHz): 3.05496, 1.35594, 1.01362
Dipole moment mu (Debye): 0.57
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.1754
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1159.6287
Zero-point vibrational energy (Hartree): 0.137113
Internal energy at 0 K (Hartree): -418.001369
Internal energy at 298.15 K (Hartree): -417.993293
Enthalpy at 298.15 K (Hartree): -417.992349
Free energy at 298.15 K (Hartree): -418.03422
Heat capacity at 298.15 K (cal/mol K): 31.103
Atomization energy at 0 K (kcal/mol): -1685.6473062681
Atomization energy at 298.15 K (kcal/mol): -1695.688705286
Atomization enthalpy at 298.15 K (kcal/mol): -1705.171621294
Atomization free energy at 298.15 K (kcal/mol): -1569.7614541841