Molecule SMILES: CN=C1NC2CCC12O
Rotational constants A, B, C (GHz): 2.8224, 1.34014, 1.11857
Dipole moment mu (Debye): 2.5921
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1170.8817
Zero-point vibrational energy (Hartree): 0.158788
Internal energy at 0 K (Hartree): -419.180813
Internal energy at 298.15 K (Hartree): -419.171753
Enthalpy at 298.15 K (Hartree): -419.170809
Free energy at 298.15 K (Hartree): -419.2146
Heat capacity at 298.15 K (cal/mol K): 33.64
Atomization energy at 0 K (kcal/mol): -1797.90741135
Atomization energy at 298.15 K (kcal/mol): -1809.1084470001
Atomization enthalpy at 298.15 K (kcal/mol): -1819.777355018
Atomization free energy at 298.15 K (kcal/mol): -1669.237945918