Molecule SMILES: c1c([nH]c(=O)o1)N2CC2
Rotational constants A, B, C (GHz): 5.13055, 1.04288, 0.9066
Dipole moment mu (Debye): 5.6458
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1226.5652
Zero-point vibrational energy (Hartree): 0.113633
Internal energy at 0 K (Hartree): -453.960045
Internal energy at 298.15 K (Hartree): -453.952453
Enthalpy at 298.15 K (Hartree): -453.951509
Free energy at 298.15 K (Hartree): -453.992565
Heat capacity at 298.15 K (cal/mol K): 28.342
Atomization energy at 0 K (kcal/mol): -1523.382891503
Atomization energy at 298.15 K (kcal/mol): -1531.95027188
Atomization enthalpy at 298.15 K (kcal/mol): -1540.247195878
Atomization free energy at 298.15 K (kcal/mol): -1420.4042720401