Molecule SMILES: O=C1C2CC1C(=O)CN2
Rotational constants A, B, C (GHz): 2.42902, 1.7231, 1.42745
Dipole moment mu (Debye): 2.9968
Isotropic polarizability alpha (Bohr^3): 69.77
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.185
Electronic spatial extent r2 (Bohr^2): 956.9375
Zero-point vibrational energy (Hartree): 0.125982
Internal energy at 0 K (Hartree): -437.896683
Internal energy at 298.15 K (Hartree): -437.889396
Enthalpy at 298.15 K (Hartree): -437.888452
Free energy at 298.15 K (Hartree): -437.928627
Heat capacity at 298.15 K (cal/mol K): 28.089
Atomization energy at 0 K (kcal/mol): -1632.2268375891
Atomization energy at 298.15 K (kcal/mol): -1641.8747884641
Atomization enthalpy at 298.15 K (kcal/mol): -1650.764708467
Atomization free energy at 298.15 K (kcal/mol): -1522.5093989751