Molecule SMILES: CN(C)C1CNCC1=O
Rotational constants A, B, C (GHz): 2.53201, 1.39043, 0.94713
Dipole moment mu (Debye): 2.4262
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 1270.4107
Zero-point vibrational energy (Hartree): 0.182888
Internal energy at 0 K (Hartree): -420.401686
Internal energy at 298.15 K (Hartree): -420.392444
Enthalpy at 298.15 K (Hartree): -420.3915
Free energy at 298.15 K (Hartree): -420.435809
Heat capacity at 298.15 K (cal/mol K): 34.691
Atomization energy at 0 K (kcal/mol): -1936.164586793
Atomization energy at 298.15 K (kcal/mol): -1949.028521293
Atomization enthalpy at 298.15 K (kcal/mol): -1960.883421321
Atomization free energy at 298.15 K (kcal/mol): -1794.335002613