Molecule SMILES: N#CCNC1C2CC1O2
Rotational constants A, B, C (GHz): 5.91805, 0.74242, 0.72562
Dipole moment mu (Debye): 2.5962
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1520.9012
Zero-point vibrational energy (Hartree): 0.136145
Internal energy at 0 K (Hartree): -417.924735
Internal energy at 298.15 K (Hartree): -417.916626
Enthalpy at 298.15 K (Hartree): -417.915681
Free energy at 298.15 K (Hartree): -417.958553
Heat capacity at 298.15 K (cal/mol K): 29.872
Atomization energy at 0 K (kcal/mol): -1637.558781562
Atomization energy at 298.15 K (kcal/mol): -1647.579472783
Atomization enthalpy at 298.15 K (kcal/mol): -1657.061761282
Atomization free energy at 298.15 K (kcal/mol): -1522.279730681