Molecule SMILES: N#CC12CC(O1)C1NC21
Rotational constants A, B, C (GHz): 3.37464, 1.58049, 1.33192
Dipole moment mu (Debye): 5.6032
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 944.9475
Zero-point vibrational energy (Hartree): 0.114311
Internal energy at 0 K (Hartree): -416.741563
Internal energy at 298.15 K (Hartree): -416.735018
Enthalpy at 298.15 K (Hartree): -416.734074
Free energy at 298.15 K (Hartree): -416.772421
Heat capacity at 298.15 K (cal/mol K): 26.471
Atomization energy at 0 K (kcal/mol): -1522.959322928
Atomization energy at 298.15 K (kcal/mol): -1532.1843327371
Atomization enthalpy at 298.15 K (kcal/mol): -1540.481256735
Atomization free energy at 298.15 K (kcal/mol): -1419.193807179