Molecule SMILES: N#CC12CN1CCOC2
Rotational constants A, B, C (GHz): 3.14372, 1.3649, 1.17534
Dipole moment mu (Debye): 4.1079
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1071.9202
Zero-point vibrational energy (Hartree): 0.137924
Internal energy at 0 K (Hartree): -417.986335
Internal energy at 298.15 K (Hartree): -417.978724
Enthalpy at 298.15 K (Hartree): -417.97778
Free energy at 298.15 K (Hartree): -418.018493
Heat capacity at 298.15 K (cal/mol K): 29.133
Atomization energy at 0 K (kcal/mol): -1676.213335962
Atomization energy at 298.15 K (kcal/mol): -1686.546526665
Atomization enthalpy at 298.15 K (kcal/mol): -1696.029442673
Atomization free energy at 298.15 K (kcal/mol): -1559.892620141