Molecule SMILES: CCCc1c(nno1)O
Rotational constants A, B, C (GHz): 3.24618, 0.99075, 0.79976
Dipole moment mu (Debye): 2.9597
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1424.4436
Zero-point vibrational energy (Hartree): 0.134753
Internal energy at 0 K (Hartree): -455.131852
Internal energy at 298.15 K (Hartree): -455.122891
Enthalpy at 298.15 K (Hartree): -455.121947
Free energy at 298.15 K (Hartree): -455.166663
Heat capacity at 298.15 K (cal/mol K): 31.871
Atomization energy at 0 K (kcal/mol): -1630.850710352
Atomization energy at 298.15 K (kcal/mol): -1640.336136396
Atomization enthalpy at 298.15 K (kcal/mol): -1649.8190524041
Atomization free energy at 298.15 K (kcal/mol): -1515.9387522361