Molecule SMILES: CC#CC1(CC1)OC=N
Rotational constants A, B, C (GHz): 2.03694, 1.11578, 0.78543
Dipole moment mu (Debye): 3.8012
Isotropic polarizability alpha (Bohr^3): 84.54
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1493.1456
Zero-point vibrational energy (Hartree): 0.14476
Internal energy at 0 K (Hartree): -401.904949
Internal energy at 298.15 K (Hartree): -401.894855
Enthalpy at 298.15 K (Hartree): -401.893911
Free energy at 298.15 K (Hartree): -401.942188
Heat capacity at 298.15 K (cal/mol K): 34.84
Atomization energy at 0 K (kcal/mol): -1773.7470598321
Atomization energy at 298.15 K (kcal/mol): -1783.4113259411
Atomization enthalpy at 298.15 K (kcal/mol): -1793.487237954
Atomization free energy at 298.15 K (kcal/mol): -1654.2373432731