Molecule SMILES: Cc1cn(nn1)CCO
Rotational constants A, B, C (GHz): 5.2599, 0.77886, 0.72594
Dipole moment mu (Debye): 2.8178
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1569.9152
Zero-point vibrational energy (Hartree): 0.147642
Internal energy at 0 K (Hartree): -435.26609
Internal energy at 298.15 K (Hartree): -435.25671
Enthalpy at 298.15 K (Hartree): -435.255766
Free energy at 298.15 K (Hartree): -435.302121
Heat capacity at 298.15 K (cal/mol K): 32.385
Atomization energy at 0 K (kcal/mol): -1702.8153249991
Atomization energy at 298.15 K (kcal/mol): -1712.9263775161
Atomization enthalpy at 298.15 K (kcal/mol): -1723.002289529
Atomization free energy at 298.15 K (kcal/mol): -1581.93136373