Molecule SMILES: N#CC1NC2CCOC12
Rotational constants A, B, C (GHz): 2.96642, 1.49222, 1.25805
Dipole moment mu (Debye): 5.3075
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1025.0892
Zero-point vibrational energy (Hartree): 0.138593
Internal energy at 0 K (Hartree): -418.000259
Internal energy at 298.15 K (Hartree): -417.992833
Enthalpy at 298.15 K (Hartree): -417.991889
Free energy at 298.15 K (Hartree): -418.032499
Heat capacity at 298.15 K (cal/mol K): 28.418
Atomization energy at 0 K (kcal/mol): -1684.950771278
Atomization energy at 298.15 K (kcal/mol): -1695.4000511461
Atomization enthalpy at 298.15 K (kcal/mol): -1704.882967154
Atomization free energy at 298.15 K (kcal/mol): -1568.681511195