Molecule SMILES: c1c2c(co1)NCC2
Rotational constants A, B, C (GHz): 4.8632, 2.00374, 1.45885
Dipole moment mu (Debye): 1.9832
Isotropic polarizability alpha (Bohr^3): 66.93
HOMO energy (Hartree): -0.19
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 818.9595
Zero-point vibrational energy (Hartree): 0.122762
Internal energy at 0 K (Hartree): -362.679545
Internal energy at 298.15 K (Hartree): -362.673547
Enthalpy at 298.15 K (Hartree): -362.672603
Free energy at 298.15 K (Hartree): -362.709469
Heat capacity at 298.15 K (cal/mol K): 23.992
Atomization energy at 0 K (kcal/mol): -1536.4946920581
Atomization energy at 298.15 K (kcal/mol): -1546.06294929
Atomization enthalpy at 298.15 K (kcal/mol): -1554.360500797
Atomization free energy at 298.15 K (kcal/mol): -1434.8928273411