Molecule SMILES: OCC1CCNC1=O
Rotational constants A, B, C (GHz): 3.56832, 1.74636, 1.23468
Dipole moment mu (Debye): 5.0135
Isotropic polarizability alpha (Bohr^3): 64.55
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 960.4087
Zero-point vibrational energy (Hartree): 0.144708
Internal energy at 0 K (Hartree): -401.048926
Internal energy at 298.15 K (Hartree): -401.041447
Enthalpy at 298.15 K (Hartree): -401.040503
Free energy at 298.15 K (Hartree): -401.080821
Heat capacity at 298.15 K (cal/mol K): 28.037
Atomization energy at 0 K (kcal/mol): -1631.2661213101
Atomization energy at 298.15 K (kcal/mol): -1641.6815156921
Atomization enthalpy at 298.15 K (kcal/mol): -1651.165059209
Atomization free energy at 298.15 K (kcal/mol): -1517.2740913881