Molecule SMILES: CN=C1NC(=O)CCO1
Rotational constants A, B, C (GHz): 3.49589, 1.1778, 0.90867
Dipole moment mu (Debye): 3.0115
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1256.6425
Zero-point vibrational energy (Hartree): 0.13718
Internal energy at 0 K (Hartree): -455.201669
Internal energy at 298.15 K (Hartree): -455.193175
Enthalpy at 298.15 K (Hartree): -455.192231
Free energy at 298.15 K (Hartree): -455.235442
Heat capacity at 298.15 K (cal/mol K): 30.654
Atomization energy at 0 K (kcal/mol): -1674.661506205
Atomization energy at 298.15 K (kcal/mol): -1684.439978952
Atomization enthalpy at 298.15 K (kcal/mol): -1693.92289496
Atomization free energy at 298.15 K (kcal/mol): -1559.098193747