Molecule SMILES: Cc1c(oc(c1N)C)C
Rotational constants A, B, C (GHz): 2.18191, 1.59657, 0.93955
Dipole moment mu (Debye): 1.3625
Isotropic polarizability alpha (Bohr^3): 85.28
HOMO energy (Hartree): -0.1777
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1281.8443
Zero-point vibrational energy (Hartree): 0.16926
Internal energy at 0 K (Hartree): -403.196811
Internal energy at 298.15 K (Hartree): -403.186419
Enthalpy at 298.15 K (Hartree): -403.185475
Free energy at 298.15 K (Hartree): -403.231973
Heat capacity at 298.15 K (cal/mol K): 37.112
Atomization energy at 0 K (kcal/mol): -1956.5504716761
Atomization energy at 298.15 K (kcal/mol): -1967.8048455911
Atomization enthalpy at 298.15 K (kcal/mol): -1979.066749614
Atomization free energy at 298.15 K (kcal/mol): -1822.366457152