Molecule SMILES: N=C1COCCC(=O)N1
Rotational constants A, B, C (GHz): 2.18003, 1.68673, 0.99955
Dipole moment mu (Debye): 1.0597
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1144.0832
Zero-point vibrational energy (Hartree): 0.138217
Internal energy at 0 K (Hartree): -455.179243
Internal energy at 298.15 K (Hartree): -455.171276
Enthalpy at 298.15 K (Hartree): -455.170332
Free energy at 298.15 K (Hartree): -455.21237
Heat capacity at 298.15 K (cal/mol K): 29.785
Atomization energy at 0 K (kcal/mol): -1660.588989371
Atomization energy at 298.15 K (kcal/mol): -1670.698159361
Atomization enthalpy at 298.15 K (kcal/mol): -1680.181075369
Atomization free energy at 298.15 K (kcal/mol): -1544.620306099