Molecule SMILES: O=C1NC=C2C3CC3C12
Rotational constants A, B, C (GHz): 3.33212, 1.59973, 1.26451
Dipole moment mu (Debye): 3.1071
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 979.1127
Zero-point vibrational energy (Hartree): 0.126208
Internal energy at 0 K (Hartree): -400.725379
Internal energy at 298.15 K (Hartree): -400.718562
Enthalpy at 298.15 K (Hartree): -400.717617
Free energy at 298.15 K (Hartree): -400.756532
Heat capacity at 298.15 K (cal/mol K): 27.439
Atomization energy at 0 K (kcal/mol): -1661.407888616
Atomization energy at 298.15 K (kcal/mol): -1671.35139623
Atomization enthalpy at 298.15 K (kcal/mol): -1680.240688724
Atomization free energy at 298.15 K (kcal/mol): -1551.450114055