Molecule SMILES: c1cnoc1NCCO
Rotational constants A, B, C (GHz): 5.73954, 0.78566, 0.70611
Dipole moment mu (Debye): 4.7217
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2026
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1540.8688
Zero-point vibrational energy (Hartree): 0.136586
Internal energy at 0 K (Hartree): -455.128209
Internal energy at 298.15 K (Hartree): -455.119548
Enthalpy at 298.15 K (Hartree): -455.118604
Free energy at 298.15 K (Hartree): -455.16263
Heat capacity at 298.15 K (cal/mol K): 31.151
Atomization energy at 0 K (kcal/mol): -1628.5646950651
Atomization energy at 298.15 K (kcal/mol): -1638.238373809
Atomization enthalpy at 298.15 K (kcal/mol): -1647.721289817
Atomization free energy at 298.15 K (kcal/mol): -1513.408008439