Molecule SMILES: Cc1c(nno1)C2CC2
Rotational constants A, B, C (GHz): 3.06353, 1.29047, 0.98408
Dipole moment mu (Debye): 4.0485
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1204.6296
Zero-point vibrational energy (Hartree): 0.135556
Internal energy at 0 K (Hartree): -417.9867
Internal energy at 298.15 K (Hartree): -417.978429
Enthalpy at 298.15 K (Hartree): -417.977485
Free energy at 298.15 K (Hartree): -418.020345
Heat capacity at 298.15 K (cal/mol K): 30.165
Atomization energy at 0 K (kcal/mol): -1676.442376747
Atomization energy at 298.15 K (kcal/mol): -1686.36141151
Atomization enthalpy at 298.15 K (kcal/mol): -1695.844327518
Atomization free energy at 298.15 K (kcal/mol): -1561.0547668091