Molecule SMILES: N#CC12OC3CNC1C23
Rotational constants A, B, C (GHz): 4.26425, 1.36354, 1.23812
Dipole moment mu (Debye): 5.8585
Isotropic polarizability alpha (Bohr^3): 70.39
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 993.0932
Zero-point vibrational energy (Hartree): 0.114631
Internal energy at 0 K (Hartree): -416.761749
Internal energy at 298.15 K (Hartree): -416.755027
Enthalpy at 298.15 K (Hartree): -416.754083
Free energy at 298.15 K (Hartree): -416.792853
Heat capacity at 298.15 K (cal/mol K): 26.552
Atomization energy at 0 K (kcal/mol): -1535.626219602
Atomization energy at 298.15 K (kcal/mol): -1544.740160318
Atomization enthalpy at 298.15 K (kcal/mol): -1553.037084316
Atomization free energy at 298.15 K (kcal/mol): -1432.015071067