Molecule SMILES: O=CC1NC(=O)N2CC12
Rotational constants A, B, C (GHz): 2.87794, 1.50601, 1.20575
Dipole moment mu (Debye): 4.7502
Isotropic polarizability alpha (Bohr^3): 65.62
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1012.3593
Zero-point vibrational energy (Hartree): 0.113301
Internal energy at 0 K (Hartree): -453.96313
Internal energy at 298.15 K (Hartree): -453.95556
Enthalpy at 298.15 K (Hartree): -453.954616
Free energy at 298.15 K (Hartree): -453.995766
Heat capacity at 298.15 K (cal/mol K): 27.843
Atomization energy at 0 K (kcal/mol): -1525.318756768
Atomization energy at 298.15 K (kcal/mol): -1533.899942343
Atomization enthalpy at 298.15 K (kcal/mol): -1542.196866341
Atomization free energy at 298.15 K (kcal/mol): -1422.412928349