Molecule SMILES: Cc1c(nno1)CCO
Rotational constants A, B, C (GHz): 3.10615, 0.98138, 0.7907
Dipole moment mu (Debye): 2.9362
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1411.0316
Zero-point vibrational energy (Hartree): 0.134404
Internal energy at 0 K (Hartree): -455.129814
Internal energy at 298.15 K (Hartree): -455.120585
Enthalpy at 298.15 K (Hartree): -455.11964
Free energy at 298.15 K (Hartree): -455.165132
Heat capacity at 298.15 K (cal/mol K): 32.168
Atomization energy at 0 K (kcal/mol): -1629.5718470101
Atomization energy at 298.15 K (kcal/mol): -1638.8891006421
Atomization enthalpy at 298.15 K (kcal/mol): -1648.3713891411
Atomization free energy at 298.15 K (kcal/mol): -1514.9780359571