Molecule SMILES: C1OC2CC1CC1NC21
Rotational constants A, B, C (GHz): 2.77462, 1.85499, 1.54737
Dipole moment mu (Debye): 1.3773
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 940.6882
Zero-point vibrational energy (Hartree): 0.175955
Internal energy at 0 K (Hartree): -403.14221
Internal energy at 298.15 K (Hartree): -403.135509
Enthalpy at 298.15 K (Hartree): -403.134564
Free energy at 298.15 K (Hartree): -403.172999
Heat capacity at 298.15 K (cal/mol K): 28.313
Atomization energy at 0 K (kcal/mol): -1922.287852767
Atomization energy at 298.15 K (kcal/mol): -1935.8583624011
Atomization enthalpy at 298.15 K (kcal/mol): -1947.119638915
Atomization free energy at 298.15 K (kcal/mol): -1785.3597413861