Molecule SMILES: CC12NC1C1CC2CO1
Rotational constants A, B, C (GHz): 2.97525, 1.6961, 1.58818
Dipole moment mu (Debye): 2.9782
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 956.3116
Zero-point vibrational energy (Hartree): 0.173849
Internal energy at 0 K (Hartree): -403.122837
Internal energy at 298.15 K (Hartree): -403.115781
Enthalpy at 298.15 K (Hartree): -403.114837
Free energy at 298.15 K (Hartree): -403.153753
Heat capacity at 298.15 K (cal/mol K): 29.829
Atomization energy at 0 K (kcal/mol): -1910.13112091
Atomization energy at 298.15 K (kcal/mol): -1923.4788648491
Atomization enthalpy at 298.15 K (kcal/mol): -1934.740768872
Atomization free energy at 298.15 K (kcal/mol): -1773.282703172