Molecule SMILES: N#CCOC1CN2CC12
Rotational constants A, B, C (GHz): 3.74017, 1.06406, 0.92795
Dipole moment mu (Debye): 3.4031
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1248.2326
Zero-point vibrational energy (Hartree): 0.136163
Internal energy at 0 K (Hartree): -417.951531
Internal energy at 298.15 K (Hartree): -417.94334
Enthalpy at 298.15 K (Hartree): -417.942396
Free energy at 298.15 K (Hartree): -417.985358
Heat capacity at 298.15 K (cal/mol K): 29.858
Atomization energy at 0 K (kcal/mol): -1654.373512726
Atomization energy at 298.15 K (kcal/mol): -1664.342748209
Atomization enthalpy at 298.15 K (kcal/mol): -1673.825664217
Atomization free energy at 298.15 K (kcal/mol): -1539.100109426