Molecule SMILES: CCCc1c(nco1)N
Rotational constants A, B, C (GHz): 3.16884, 0.98889, 0.79473
Dipole moment mu (Debye): 1.8898
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.196
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1466.4901
Zero-point vibrational energy (Hartree): 0.16
Internal energy at 0 K (Hartree): -419.248376
Internal energy at 298.15 K (Hartree): -419.239066
Enthalpy at 298.15 K (Hartree): -419.238121
Free energy at 298.15 K (Hartree): -419.283397
Heat capacity at 298.15 K (cal/mol K): 33.565
Atomization energy at 0 K (kcal/mol): -1840.303801917
Atomization energy at 298.15 K (kcal/mol): -1851.347960317
Atomization enthalpy at 298.15 K (kcal/mol): -1862.016240826
Atomization free energy at 298.15 K (kcal/mol): -1712.4086825911