Molecule SMILES: N#CCOC1CC2NC12
Rotational constants A, B, C (GHz): 3.76663, 1.05369, 0.91763
Dipole moment mu (Debye): 4.3546
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1259.4475
Zero-point vibrational energy (Hartree): 0.136116
Internal energy at 0 K (Hartree): -417.950726
Internal energy at 298.15 K (Hartree): -417.942503
Enthalpy at 298.15 K (Hartree): -417.941559
Free energy at 298.15 K (Hartree): -417.984634
Heat capacity at 298.15 K (cal/mol K): 30.1
Atomization energy at 0 K (kcal/mol): -1653.868367981
Atomization energy at 298.15 K (kcal/mol): -1663.817523176
Atomization enthalpy at 298.15 K (kcal/mol): -1673.300439184
Atomization free energy at 298.15 K (kcal/mol): -1538.64579291