Molecule SMILES: O=CC1NC2CC12C#C
Rotational constants A, B, C (GHz): 2.16488, 1.51966, 1.05002
Dipole moment mu (Debye): 3.1811
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 1143.4396
Zero-point vibrational energy (Hartree): 0.122374
Internal energy at 0 K (Hartree): -400.667833
Internal energy at 298.15 K (Hartree): -400.659381
Enthalpy at 298.15 K (Hartree): -400.658436
Free energy at 298.15 K (Hartree): -400.701386
Heat capacity at 298.15 K (cal/mol K): 31.528
Atomization energy at 0 K (kcal/mol): -1625.297255702
Atomization energy at 298.15 K (kcal/mol): -1634.2147861011
Atomization enthalpy at 298.15 K (kcal/mol): -1643.104078595
Atomization free energy at 298.15 K (kcal/mol): -1516.845502741