Molecule SMILES: N#CC1C=CC2OC12
Rotational constants A, B, C (GHz): 4.35918, 1.85666, 1.51358
Dipole moment mu (Debye): 5.085
Isotropic polarizability alpha (Bohr^3): 62.03
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 803.9515
Zero-point vibrational energy (Hartree): 0.096673
Internal energy at 0 K (Hartree): -361.453982
Internal energy at 298.15 K (Hartree): -361.447722
Enthalpy at 298.15 K (Hartree): -361.446778
Free energy at 298.15 K (Hartree): -361.484524
Heat capacity at 298.15 K (cal/mol K): 23.586
Atomization energy at 0 K (kcal/mol): -1395.294499405
Atomization energy at 298.15 K (kcal/mol): -1402.921243791
Atomization enthalpy at 298.15 K (kcal/mol): -1410.032803288
Atomization free energy at 298.15 K (kcal/mol): -1307.451397022