Molecule SMILES: N#CC12OC(C=C1)C=C2
Rotational constants A, B, C (GHz): 3.63125, 1.56847, 1.39197
Dipole moment mu (Debye): 4.9847
Isotropic polarizability alpha (Bohr^3): 68.89
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 916.7726
Zero-point vibrational energy (Hartree): 0.101717
Internal energy at 0 K (Hartree): -399.522505
Internal energy at 298.15 K (Hartree): -399.515985
Enthalpy at 298.15 K (Hartree): -399.51504
Free energy at 298.15 K (Hartree): -399.553191
Heat capacity at 298.15 K (cal/mol K): 26.529
Atomization energy at 0 K (kcal/mol): -1534.445247664
Atomization energy at 298.15 K (kcal/mol): -1542.798019963
Atomization enthalpy at 298.15 K (kcal/mol): -1550.501320447
Atomization free energy at 298.15 K (kcal/mol): -1437.565388172