Molecule SMILES: CC1C2NC2C1CCO
Rotational constants A, B, C (GHz): 3.00801, 0.97313, 0.85249
Dipole moment mu (Debye): 2.3098
Isotropic polarizability alpha (Bohr^3): 82.16
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1436.4599
Zero-point vibrational energy (Hartree): 0.19391
Internal energy at 0 K (Hartree): -404.295932
Internal energy at 298.15 K (Hartree): -404.286309
Enthalpy at 298.15 K (Hartree): -404.285365
Free energy at 298.15 K (Hartree): -404.330742
Heat capacity at 298.15 K (cal/mol K): 35.915
Atomization energy at 0 K (kcal/mol): -2018.407171351
Atomization energy at 298.15 K (kcal/mol): -2031.9212051751
Atomization enthalpy at 298.15 K (kcal/mol): -2044.369101208
Atomization free energy at 298.15 K (kcal/mol): -1870.631311887