Molecule SMILES: c1cn(nn1)CCCO
Rotational constants A, B, C (GHz): 5.53079, 0.67696, 0.65945
Dipole moment mu (Debye): 3.0793
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1687.9848
Zero-point vibrational energy (Hartree): 0.148803
Internal energy at 0 K (Hartree): -435.257636
Internal energy at 298.15 K (Hartree): -435.24881
Enthalpy at 298.15 K (Hartree): -435.247866
Free energy at 298.15 K (Hartree): -435.292899
Heat capacity at 298.15 K (cal/mol K): 31.047
Atomization energy at 0 K (kcal/mol): -1697.510363913
Atomization energy at 298.15 K (kcal/mol): -1707.9690564161
Atomization enthalpy at 298.15 K (kcal/mol): -1718.044968429
Atomization free energy at 298.15 K (kcal/mol): -1576.144475732