Molecule SMILES: CC1C2CN2C1CCO
Rotational constants A, B, C (GHz): 2.86005, 1.00095, 0.85878
Dipole moment mu (Debye): 0.4852
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1433.6204
Zero-point vibrational energy (Hartree): 0.194016
Internal energy at 0 K (Hartree): -404.295805
Internal energy at 298.15 K (Hartree): -404.286231
Enthalpy at 298.15 K (Hartree): -404.285287
Free energy at 298.15 K (Hartree): -404.330524
Heat capacity at 298.15 K (cal/mol K): 35.724
Atomization energy at 0 K (kcal/mol): -2018.327477708
Atomization energy at 298.15 K (kcal/mol): -2031.872259473
Atomization enthalpy at 298.15 K (kcal/mol): -2044.320155506
Atomization free energy at 298.15 K (kcal/mol): -1870.4945149251