Molecule SMILES: CCCn1c(ncn1)O
Rotational constants A, B, C (GHz): 3.29591, 1.05877, 0.85151
Dipole moment mu (Debye): 2.3548
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1369.0623
Zero-point vibrational energy (Hartree): 0.149227
Internal energy at 0 K (Hartree): -435.304508
Internal energy at 298.15 K (Hartree): -435.295715
Enthalpy at 298.15 K (Hartree): -435.294771
Free energy at 298.15 K (Hartree): -435.339131
Heat capacity at 298.15 K (cal/mol K): 31.575
Atomization energy at 0 K (kcal/mol): -1726.922965761
Atomization energy at 298.15 K (kcal/mol): -1737.402366061
Atomization enthalpy at 298.15 K (kcal/mol): -1747.478278074
Atomization free energy at 298.15 K (kcal/mol): -1605.15547182