Molecule SMILES: Cc1c2c(co1)NCC2
Rotational constants A, B, C (GHz): 3.21072, 1.49509, 1.04743
Dipole moment mu (Debye): 1.7724
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.1839
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1133.2922
Zero-point vibrational energy (Hartree): 0.15016
Internal energy at 0 K (Hartree): -401.977843
Internal energy at 298.15 K (Hartree): -401.970046
Enthalpy at 298.15 K (Hartree): -401.969102
Free energy at 298.15 K (Hartree): -402.010131
Heat capacity at 298.15 K (cal/mol K): 30.05
Atomization energy at 0 K (kcal/mol): -1819.488700878
Atomization energy at 298.15 K (kcal/mol): -1830.5943551601
Atomization enthalpy at 298.15 K (kcal/mol): -1840.670267173
Atomization free energy at 298.15 K (kcal/mol): -1696.8721872601