Molecule SMILES: N#CCC12CNC1CO2
Rotational constants A, B, C (GHz): 3.44406, 1.20081, 1.05511
Dipole moment mu (Debye): 5.3486
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1149.0013
Zero-point vibrational energy (Hartree): 0.136562
Internal energy at 0 K (Hartree): -417.968008
Internal energy at 298.15 K (Hartree): -417.959933
Enthalpy at 298.15 K (Hartree): -417.958989
Free energy at 298.15 K (Hartree): -418.001333
Heat capacity at 298.15 K (cal/mol K): 29.884
Atomization energy at 0 K (kcal/mol): -1664.712978519
Atomization energy at 298.15 K (kcal/mol): -1674.755005046
Atomization enthalpy at 298.15 K (kcal/mol): -1684.237921054
Atomization free energy at 298.15 K (kcal/mol): -1549.124565701