Molecule SMILES: CC#CC12CNC1CO2
Rotational constants A, B, C (GHz): 3.55809, 0.9884, 0.8832
Dipole moment mu (Debye): 2.8064
Isotropic polarizability alpha (Bohr^3): 82.56
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1383.3571
Zero-point vibrational energy (Hartree): 0.146912
Internal energy at 0 K (Hartree): -401.871354
Internal energy at 298.15 K (Hartree): -401.862408
Enthalpy at 298.15 K (Hartree): -401.861464
Free energy at 298.15 K (Hartree): -401.906969
Heat capacity at 298.15 K (cal/mol K): 32.075
Atomization energy at 0 K (kcal/mol): -1752.665894977
Atomization energy at 298.15 K (kcal/mol): -1763.0505414181
Atomization enthalpy at 298.15 K (kcal/mol): -1773.126453431
Atomization free energy at 298.15 K (kcal/mol): -1632.1371038021