Molecule SMILES: CC1NCCN(C)C1=O
Rotational constants A, B, C (GHz): 2.17858, 1.71378, 1.02449
Dipole moment mu (Debye): 3.5789
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1206.0553
Zero-point vibrational energy (Hartree): 0.184368
Internal energy at 0 K (Hartree): -420.445588
Internal energy at 298.15 K (Hartree): -420.436421
Enthalpy at 298.15 K (Hartree): -420.435477
Free energy at 298.15 K (Hartree): -420.479464
Heat capacity at 298.15 K (cal/mol K): 34.272
Atomization energy at 0 K (kcal/mol): -1963.713486911
Atomization energy at 298.15 K (kcal/mol): -1976.624484586
Atomization enthalpy at 298.15 K (kcal/mol): -1988.479384614
Atomization free energy at 298.15 K (kcal/mol): -1821.728908008