Molecule SMILES: N#CC12CC1COC=N2
Rotational constants A, B, C (GHz): 3.56505, 1.37449, 1.17612
Dipole moment mu (Debye): 5.0253
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1027.1517
Zero-point vibrational energy (Hartree): 0.114478
Internal energy at 0 K (Hartree): -416.814588
Internal energy at 298.15 K (Hartree): -416.807315
Enthalpy at 298.15 K (Hartree): -416.806371
Free energy at 298.15 K (Hartree): -416.846434
Heat capacity at 298.15 K (cal/mol K): 27.5
Atomization energy at 0 K (kcal/mol): -1568.7831676531
Atomization energy at 298.15 K (kcal/mol): -1577.5513509101
Atomization enthalpy at 298.15 K (kcal/mol): -1585.848274908
Atomization free energy at 298.15 K (kcal/mol): -1465.637630796