Molecule SMILES: CC(=N)OC1(CC1)C#C
Rotational constants A, B, C (GHz): 2.46373, 1.29192, 1.0656
Dipole moment mu (Debye): 1.4417
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1221.8592
Zero-point vibrational energy (Hartree): 0.144347
Internal energy at 0 K (Hartree): -401.905743
Internal energy at 298.15 K (Hartree): -401.896155
Enthalpy at 298.15 K (Hartree): -401.895211
Free energy at 298.15 K (Hartree): -401.940383
Heat capacity at 298.15 K (cal/mol K): 35.342
Atomization energy at 0 K (kcal/mol): -1774.245301978
Atomization energy at 298.15 K (kcal/mol): -1784.227087641
Atomization enthalpy at 298.15 K (kcal/mol): -1794.302999654
Atomization free energy at 298.15 K (kcal/mol): -1653.104689528