Molecule SMILES: COC12CC3C(C1)N3C2
Rotational constants A, B, C (GHz): 3.55955, 1.42098, 1.37994
Dipole moment mu (Debye): 1.3754
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 1028.0116
Zero-point vibrational energy (Hartree): 0.173397
Internal energy at 0 K (Hartree): -403.131022
Internal energy at 298.15 K (Hartree): -403.123571
Enthalpy at 298.15 K (Hartree): -403.122627
Free energy at 298.15 K (Hartree): -403.162956
Heat capacity at 298.15 K (cal/mol K): 30.064
Atomization energy at 0 K (kcal/mol): -1915.267282075
Atomization energy at 298.15 K (kcal/mol): -1928.3671599591
Atomization enthalpy at 298.15 K (kcal/mol): -1939.629063982
Atomization free energy at 298.15 K (kcal/mol): -1779.0576684991