Molecule SMILES: N#CC12C3CC1COC23
Rotational constants A, B, C (GHz): 3.1269, 1.47031, 1.38119
Dipole moment mu (Debye): 3.775
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 977.3692
Zero-point vibrational energy (Hartree): 0.126831
Internal energy at 0 K (Hartree): -400.734189
Internal energy at 298.15 K (Hartree): -400.727412
Enthalpy at 298.15 K (Hartree): -400.726468
Free energy at 298.15 K (Hartree): -400.765394
Heat capacity at 298.15 K (cal/mol K): 26.774
Atomization energy at 0 K (kcal/mol): -1666.9362429061
Atomization energy at 298.15 K (kcal/mol): -1676.9048508801
Atomization enthalpy at 298.15 K (kcal/mol): -1685.794770883
Atomization free energy at 298.15 K (kcal/mol): -1557.0110988131