Molecule SMILES: CCC(NC=O)C1CN1
Rotational constants A, B, C (GHz): 1.76439, 1.44335, 0.90025
Dipole moment mu (Debye): 4.1517
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1360.7265
Zero-point vibrational energy (Hartree): 0.18251
Internal energy at 0 K (Hartree): -420.410687
Internal energy at 298.15 K (Hartree): -420.400699
Enthalpy at 298.15 K (Hartree): -420.399755
Free energy at 298.15 K (Hartree): -420.446106
Heat capacity at 298.15 K (cal/mol K): 35.868
Atomization energy at 0 K (kcal/mol): -1941.812795302
Atomization energy at 298.15 K (kcal/mol): -1954.208608088
Atomization enthalpy at 298.15 K (kcal/mol): -1966.063508116
Atomization free energy at 298.15 K (kcal/mol): -1800.796462786