Molecule SMILES: C#CCC12CC1N=CO2
Rotational constants A, B, C (GHz): 4.24908, 1.14098, 1.03467
Dipole moment mu (Debye): 1.2539
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1150.5595
Zero-point vibrational energy (Hartree): 0.123853
Internal energy at 0 K (Hartree): -400.707733
Internal energy at 298.15 K (Hartree): -400.699917
Enthalpy at 298.15 K (Hartree): -400.698973
Free energy at 298.15 K (Hartree): -400.740483
Heat capacity at 298.15 K (cal/mol K): 29.803
Atomization energy at 0 K (kcal/mol): -1650.3348648021
Atomization energy at 298.15 K (kcal/mol): -1659.6514909251
Atomization enthalpy at 298.15 K (kcal/mol): -1668.541410928
Atomization free energy at 298.15 K (kcal/mol): -1541.3792221141