Molecule SMILES: CC1(C)N2CC2C1=NO
Rotational constants A, B, C (GHz): 2.34967, 1.46573, 1.16493
Dipole moment mu (Debye): 0.8134
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1142.9594
Zero-point vibrational energy (Hartree): 0.157304
Internal energy at 0 K (Hartree): -419.123438
Internal energy at 298.15 K (Hartree): -419.114286
Enthalpy at 298.15 K (Hartree): -419.113342
Free energy at 298.15 K (Hartree): -419.156769
Heat capacity at 298.15 K (cal/mol K): 34.865
Atomization energy at 0 K (kcal/mol): -1761.9040824751
Atomization energy at 298.15 K (kcal/mol): -1773.0473872971
Atomization enthalpy at 298.15 K (kcal/mol): -1783.716295315
Atomization free energy at 298.15 K (kcal/mol): -1632.9484729391