Molecule SMILES: N#CC1(COC1)C1CN1
Rotational constants A, B, C (GHz): 2.1065, 1.67624, 1.13695
Dipole moment mu (Debye): 1.9848
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1090.681
Zero-point vibrational energy (Hartree): 0.136721
Internal energy at 0 K (Hartree): -417.959092
Internal energy at 298.15 K (Hartree): -417.950859
Enthalpy at 298.15 K (Hartree): -417.949915
Free energy at 298.15 K (Hartree): -417.992317
Heat capacity at 298.15 K (cal/mol K): 30.211
Atomization energy at 0 K (kcal/mol): -1659.118108275
Atomization energy at 298.15 K (kcal/mol): -1669.06098838
Atomization enthalpy at 298.15 K (kcal/mol): -1678.543904388
Atomization free energy at 298.15 K (kcal/mol): -1543.466944557