Molecule SMILES: N=C1NC(=O)CCCO1
Rotational constants A, B, C (GHz): 2.26203, 1.67057, 1.004
Dipole moment mu (Debye): 4.4458
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1141.2463
Zero-point vibrational energy (Hartree): 0.138409
Internal energy at 0 K (Hartree): -455.19431
Internal energy at 298.15 K (Hartree): -455.186277
Enthalpy at 298.15 K (Hartree): -455.185333
Free energy at 298.15 K (Hartree): -455.227827
Heat capacity at 298.15 K (cal/mol K): 29.756
Atomization energy at 0 K (kcal/mol): -1670.043667474
Atomization energy at 298.15 K (kcal/mol): -1680.11142187
Atomization enthalpy at 298.15 K (kcal/mol): -1689.594337878
Atomization free energy at 298.15 K (kcal/mol): -1554.319712712