Molecule SMILES: N#CC1OC2C3CC3C12
Rotational constants A, B, C (GHz): 3.10243, 1.60762, 1.34563
Dipole moment mu (Debye): 4.4697
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 959.2352
Zero-point vibrational energy (Hartree): 0.125571
Internal energy at 0 K (Hartree): -400.691545
Internal energy at 298.15 K (Hartree): -400.684621
Enthalpy at 298.15 K (Hartree): -400.683677
Free energy at 298.15 K (Hartree): -400.722915
Heat capacity at 298.15 K (cal/mol K): 27.335
Atomization energy at 0 K (kcal/mol): -1640.17674911
Atomization energy at 298.15 K (kcal/mol): -1650.053113261
Atomization enthalpy at 298.15 K (kcal/mol): -1658.943033264
Atomization free energy at 298.15 K (kcal/mol): -1530.355144002