Molecule SMILES: N#CC1CC11COC=N1
Rotational constants A, B, C (GHz): 3.4594, 1.25539, 1.0717
Dipole moment mu (Debye): 3.161
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1096.138
Zero-point vibrational energy (Hartree): 0.114048
Internal energy at 0 K (Hartree): -416.821776
Internal energy at 298.15 K (Hartree): -416.814291
Enthalpy at 298.15 K (Hartree): -416.813347
Free energy at 298.15 K (Hartree): -416.854256
Heat capacity at 298.15 K (cal/mol K): 27.663
Atomization energy at 0 K (kcal/mol): -1573.293702345
Atomization energy at 298.15 K (kcal/mol): -1581.9288536941
Atomization enthalpy at 298.15 K (kcal/mol): -1590.225777692
Atomization free energy at 298.15 K (kcal/mol): -1470.5460061941