Molecule SMILES: N#CC1CN=COCO1
Rotational constants A, B, C (GHz): 2.52242, 1.55372, 1.3253
Dipole moment mu (Debye): 2.6105
Isotropic polarizability alpha (Bohr^3): 65.96
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 992.1592
Zero-point vibrational energy (Hartree): 0.114191
Internal energy at 0 K (Hartree): -453.946042
Internal energy at 298.15 K (Hartree): -453.938364
Enthalpy at 298.15 K (Hartree): -453.93742
Free energy at 298.15 K (Hartree): -453.978651
Heat capacity at 298.15 K (cal/mol K): 27.895
Atomization energy at 0 K (kcal/mol): -1514.595882976
Atomization energy at 298.15 K (kcal/mol): -1523.109297579
Atomization enthalpy at 298.15 K (kcal/mol): -1531.406221577
Atomization free energy at 298.15 K (kcal/mol): -1411.673111814