Molecule SMILES: c1c([nH]nc1O)N2CC2
Rotational constants A, B, C (GHz): 4.92478, 1.02771, 0.88984
Dipole moment mu (Debye): 2.7829
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1262.1433
Zero-point vibrational energy (Hartree): 0.126007
Internal energy at 0 K (Hartree): -434.05347
Internal energy at 298.15 K (Hartree): -434.045558
Enthalpy at 298.15 K (Hartree): -434.044614
Free energy at 298.15 K (Hartree): -434.08645
Heat capacity at 298.15 K (cal/mol K): 29.74
Atomization energy at 0 K (kcal/mol): -1569.736981333
Atomization energy at 298.15 K (kcal/mol): -1578.992111574
Atomization enthalpy at 298.15 K (kcal/mol): -1587.882031577
Atomization free energy at 298.15 K (kcal/mol): -1460.309451877