Molecule SMILES: c1c(nno1)C2CCC2
Rotational constants A, B, C (GHz): 4.90904, 0.98984, 0.89274
Dipole moment mu (Debye): 3.846
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1290.1588
Zero-point vibrational energy (Hartree): 0.136956
Internal energy at 0 K (Hartree): -417.975802
Internal energy at 298.15 K (Hartree): -417.968216
Enthalpy at 298.15 K (Hartree): -417.967272
Free energy at 298.15 K (Hartree): -418.009411
Heat capacity at 298.15 K (cal/mol K): 28.113
Atomization energy at 0 K (kcal/mol): -1669.6037836651
Atomization energy at 298.15 K (kcal/mol): -1679.9526620931
Atomization enthalpy at 298.15 K (kcal/mol): -1689.435578101
Atomization free energy at 298.15 K (kcal/mol): -1554.1935834031