Molecule SMILES: CCC1NC1C1CO1
Rotational constants A, B, C (GHz): 4.95535, 1.05193, 0.94893
Dipole moment mu (Debye): 2.5359
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 1267.249
Zero-point vibrational energy (Hartree): 0.164984
Internal energy at 0 K (Hartree): -365.013822
Internal energy at 298.15 K (Hartree): -365.005293
Enthalpy at 298.15 K (Hartree): -365.004349
Free energy at 298.15 K (Hartree): -365.047654
Heat capacity at 298.15 K (cal/mol K): 30.847
Atomization energy at 0 K (kcal/mol): -1745.571278223
Atomization energy at 298.15 K (kcal/mol): -1757.105521152
Atomization enthalpy at 298.15 K (kcal/mol): -1767.775056679
Atomization free energy at 298.15 K (kcal/mol): -1619.679795134