Molecule SMILES: N#CC(C1CO1)N1CC1
Rotational constants A, B, C (GHz): 2.56672, 1.29293, 0.95877
Dipole moment mu (Debye): 3.8523
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1224.2096
Zero-point vibrational energy (Hartree): 0.13512
Internal energy at 0 K (Hartree): -417.95196
Internal energy at 298.15 K (Hartree): -417.943257
Enthalpy at 298.15 K (Hartree): -417.942313
Free energy at 298.15 K (Hartree): -417.986228
Heat capacity at 298.15 K (cal/mol K): 31.063
Atomization energy at 0 K (kcal/mol): -1654.642714087
Atomization energy at 298.15 K (kcal/mol): -1664.2906649621
Atomization enthalpy at 298.15 K (kcal/mol): -1673.77358097
Atomization free energy at 298.15 K (kcal/mol): -1539.646042256