Molecule SMILES: CC1(CN1)C(=NO)C#C
Rotational constants A, B, C (GHz): 1.97215, 1.59858, 1.12333
Dipole moment mu (Debye): 1.8132
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 1142.484
Zero-point vibrational energy (Hartree): 0.133165
Internal energy at 0 K (Hartree): -417.898931
Internal energy at 298.15 K (Hartree): -417.889523
Enthalpy at 298.15 K (Hartree): -417.888578
Free energy at 298.15 K (Hartree): -417.932926
Heat capacity at 298.15 K (cal/mol K): 35.088
Atomization energy at 0 K (kcal/mol): -1621.366539326
Atomization energy at 298.15 K (kcal/mol): -1630.572096356
Atomization enthalpy at 298.15 K (kcal/mol): -1640.054384855
Atomization free energy at 298.15 K (kcal/mol): -1506.198557538