Molecule SMILES: CC1CC(OC=N1)C#C
Rotational constants A, B, C (GHz): 2.58309, 1.38309, 1.13257
Dipole moment mu (Debye): 1.951
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1146.5212
Zero-point vibrational energy (Hartree): 0.14756
Internal energy at 0 K (Hartree): -401.930039
Internal energy at 298.15 K (Hartree): -401.921533
Enthalpy at 298.15 K (Hartree): -401.920588
Free energy at 298.15 K (Hartree): -401.963198
Heat capacity at 298.15 K (cal/mol K): 32.315
Atomization energy at 0 K (kcal/mol): -1789.4912606421
Atomization energy at 298.15 K (kcal/mol): -1800.152011043
Atomization enthalpy at 298.15 K (kcal/mol): -1810.227295547
Atomization free energy at 298.15 K (kcal/mol): -1667.421307363