Molecule SMILES: CN=C1NCC1(O)CO
Rotational constants A, B, C (GHz): 2.16817, 1.46866, 1.07722
Dipole moment mu (Debye): 3.4641
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1193.6771
Zero-point vibrational energy (Hartree): 0.158481
Internal energy at 0 K (Hartree): -456.326347
Internal energy at 298.15 K (Hartree): -456.316674
Enthalpy at 298.15 K (Hartree): -456.31573
Free energy at 298.15 K (Hartree): -456.361048
Heat capacity at 298.15 K (cal/mol K): 35.137
Atomization energy at 0 K (kcal/mol): -1752.555453393
Atomization energy at 298.15 K (kcal/mol): -1763.371198517
Atomization enthalpy at 298.15 K (kcal/mol): -1774.040106535
Atomization free energy at 298.15 K (kcal/mol): -1624.203507515