Molecule SMILES: N#CC12CC1C1OC1C2
Rotational constants A, B, C (GHz): 4.07075, 1.30829, 1.16313
Dipole moment mu (Debye): 3.1115
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1038.0421
Zero-point vibrational energy (Hartree): 0.126008
Internal energy at 0 K (Hartree): -400.741587
Internal energy at 298.15 K (Hartree): -400.734602
Enthalpy at 298.15 K (Hartree): -400.733658
Free energy at 298.15 K (Hartree): -400.772915
Heat capacity at 298.15 K (cal/mol K): 27.692
Atomization energy at 0 K (kcal/mol): -1671.578554488
Atomization energy at 298.15 K (kcal/mol): -1681.4166405901
Atomization enthalpy at 298.15 K (kcal/mol): -1690.306560593
Atomization free energy at 298.15 K (kcal/mol): -1561.730594002