Molecule SMILES: CC(=O)C1CC2NC2C1
Rotational constants A, B, C (GHz): 2.7233, 1.43683, 1.28534
Dipole moment mu (Debye): 3.614
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1087.6603
Zero-point vibrational energy (Hartree): 0.171962
Internal energy at 0 K (Hartree): -403.159051
Internal energy at 298.15 K (Hartree): -403.150773
Enthalpy at 298.15 K (Hartree): -403.149828
Free energy at 298.15 K (Hartree): -403.192206
Heat capacity at 298.15 K (cal/mol K): 32.198
Atomization energy at 0 K (kcal/mol): -1932.855731836
Atomization energy at 298.15 K (kcal/mol): -1945.436659777
Atomization enthalpy at 298.15 K (kcal/mol): -1956.697936291
Atomization free energy at 298.15 K (kcal/mol): -1797.412306749