Molecule SMILES: C#CC1CCOC=N1
Rotational constants A, B, C (GHz): 4.99516, 1.49755, 1.22299
Dipole moment mu (Debye): 2.3799
Isotropic polarizability alpha (Bohr^3): 67.62
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 951.662
Zero-point vibrational energy (Hartree): 0.119761
Internal energy at 0 K (Hartree): -362.63624
Internal energy at 298.15 K (Hartree): -362.629097
Enthalpy at 298.15 K (Hartree): -362.628153
Free energy at 298.15 K (Hartree): -362.66773
Heat capacity at 298.15 K (cal/mol K): 26.774
Atomization energy at 0 K (kcal/mol): -1509.320414813
Atomization energy at 298.15 K (kcal/mol): -1518.1701742401
Atomization enthalpy at 298.15 K (kcal/mol): -1526.467725747
Atomization free energy at 298.15 K (kcal/mol): -1408.7012291901