Molecule SMILES: c1c(c([nH]n1)N2CC2)O
Rotational constants A, B, C (GHz): 3.00666, 1.39612, 1.03045
Dipole moment mu (Debye): 4.1518
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.2038
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1129.3464
Zero-point vibrational energy (Hartree): 0.125821
Internal energy at 0 K (Hartree): -434.03783
Internal energy at 298.15 K (Hartree): -434.029906
Enthalpy at 298.15 K (Hartree): -434.028962
Free energy at 298.15 K (Hartree): -434.070837
Heat capacity at 298.15 K (cal/mol K): 29.723
Atomization energy at 0 K (kcal/mol): -1559.922740573
Atomization energy at 298.15 K (kcal/mol): -1569.170340706
Atomization enthalpy at 298.15 K (kcal/mol): -1578.060260709
Atomization free energy at 298.15 K (kcal/mol): -1450.5121538601