Molecule SMILES: CCC(=NC)NC=O
Rotational constants A, B, C (GHz): 2.43969, 1.67023, 1.00993
Dipole moment mu (Debye): 2.9869
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1156.4405
Zero-point vibrational energy (Hartree): 0.152267
Internal energy at 0 K (Hartree): -381.155587
Internal energy at 298.15 K (Hartree): -381.146197
Enthalpy at 298.15 K (Hartree): -381.145253
Free energy at 298.15 K (Hartree): -381.190171
Heat capacity at 298.15 K (cal/mol K): 32.54
Atomization energy at 0 K (kcal/mol): -1685.9259202641
Atomization energy at 298.15 K (kcal/mol): -1696.030697691
Atomization enthalpy at 298.15 K (kcal/mol): -1706.1072372131
Atomization free energy at 298.15 K (kcal/mol): -1566.88369791