Molecule SMILES: CCc1c(ccn1C)O
Rotational constants A, B, C (GHz): 1.90847, 1.76711, 0.99177
Dipole moment mu (Debye): 1.5457
Isotropic polarizability alpha (Bohr^3): 83.59
HOMO energy (Hartree): -0.1763
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1233.9863
Zero-point vibrational energy (Hartree): 0.170271
Internal energy at 0 K (Hartree): -403.18473
Internal energy at 298.15 K (Hartree): -403.174769
Enthalpy at 298.15 K (Hartree): -403.173824
Free energy at 298.15 K (Hartree): -403.219902
Heat capacity at 298.15 K (cal/mol K): 35.94
Atomization energy at 0 K (kcal/mol): -1948.9695354471
Atomization energy at 298.15 K (kcal/mol): -1960.4943657411
Atomization enthalpy at 298.15 K (kcal/mol): -1971.755642255
Atomization free energy at 298.15 K (kcal/mol): -1814.791796013