Molecule SMILES: C1CC1(c2nnon2)O
Rotational constants A, B, C (GHz): 3.83821, 1.28589, 1.0627
Dipole moment mu (Debye): 2.3252
Isotropic polarizability alpha (Bohr^3): 63.5
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): -0.0754
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 1077.0265
Zero-point vibrational energy (Hartree): 0.099702
Internal energy at 0 K (Hartree): -469.927896
Internal energy at 298.15 K (Hartree): -469.920335
Enthalpy at 298.15 K (Hartree): -469.91939
Free energy at 298.15 K (Hartree): -469.960611
Heat capacity at 298.15 K (cal/mol K): 27.952
Atomization energy at 0 K (kcal/mol): -1354.604933318
Atomization energy at 298.15 K (kcal/mol): -1362.302586221
Atomization enthalpy at 298.15 K (kcal/mol): -1370.005886705
Atomization free energy at 298.15 K (kcal/mol): -1258.126052077