Molecule SMILES: N=C1CN2C3CC2C3O1
Rotational constants A, B, C (GHz): 4.37389, 1.46494, 1.26234
Dipole moment mu (Debye): 2.9971
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 990.6805
Zero-point vibrational energy (Hartree): 0.138505
Internal energy at 0 K (Hartree): -417.948987
Internal energy at 298.15 K (Hartree): -417.942396
Enthalpy at 298.15 K (Hartree): -417.941452
Free energy at 298.15 K (Hartree): -417.980201
Heat capacity at 298.15 K (cal/mol K): 26.86
Atomization energy at 0 K (kcal/mol): -1652.77712983
Atomization energy at 298.15 K (kcal/mol): -1663.750379713
Atomization enthalpy at 298.15 K (kcal/mol): -1673.233295721
Atomization free energy at 298.15 K (kcal/mol): -1535.864045513