Molecule SMILES: N#CC1=CC2OC3C2C13
Rotational constants A, B, C (GHz): 4.39382, 1.30517, 1.19787
Dipole moment mu (Debye): 4.5243
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0582
HOMO-LUMO gap (Hartree): 0.1964
Electronic spatial extent r2 (Bohr^2): 1001.4879
Zero-point vibrational energy (Hartree): 0.102535
Internal energy at 0 K (Hartree): -399.515678
Internal energy at 298.15 K (Hartree): -399.509306
Enthalpy at 298.15 K (Hartree): -399.508362
Free energy at 298.15 K (Hartree): -399.546509
Heat capacity at 298.15 K (cal/mol K): 25.403
Atomization energy at 0 K (kcal/mol): -1530.161243721
Atomization energy at 298.15 K (kcal/mol): -1538.606887352
Atomization enthalpy at 298.15 K (kcal/mol): -1546.310815345
Atomization free energy at 298.15 K (kcal/mol): -1433.372373034