Molecule SMILES: CN1C2C(=O)C1C21CC1
Rotational constants A, B, C (GHz): 2.19971, 1.89779, 1.18553
Dipole moment mu (Debye): 3.6575
Isotropic polarizability alpha (Bohr^3): 77.77
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1064.4316
Zero-point vibrational energy (Hartree): 0.146294
Internal energy at 0 K (Hartree): -401.853671
Internal energy at 298.15 K (Hartree): -401.845603
Enthalpy at 298.15 K (Hartree): -401.844659
Free energy at 298.15 K (Hartree): -401.885964
Heat capacity at 298.15 K (cal/mol K): 31.499
Atomization energy at 0 K (kcal/mol): -1741.56965333
Atomization energy at 298.15 K (kcal/mol): -1752.505252673
Atomization enthalpy at 298.15 K (kcal/mol): -1762.581164686
Atomization free energy at 298.15 K (kcal/mol): -1618.956277257