Molecule SMILES: CC1CC2=NOC(=O)N12
Rotational constants A, B, C (GHz): 2.85761, 1.61474, 1.08917
Dipole moment mu (Debye): 6.4566
Isotropic polarizability alpha (Bohr^3): 67.45
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1061.4306
Zero-point vibrational energy (Hartree): 0.112979
Internal energy at 0 K (Hartree): -453.934929
Internal energy at 298.15 K (Hartree): -453.927383
Enthalpy at 298.15 K (Hartree): -453.926439
Free energy at 298.15 K (Hartree): -453.967534
Heat capacity at 298.15 K (cal/mol K): 27.813
Atomization energy at 0 K (kcal/mol): -1507.6223754591
Atomization energy at 298.15 K (kcal/mol): -1516.21862125
Atomization enthalpy at 298.15 K (kcal/mol): -1524.5155452481
Atomization free energy at 298.15 K (kcal/mol): -1404.6970942611