Molecule SMILES: CCC1NC(=NC)C1O
Rotational constants A, B, C (GHz): 2.4099, 1.1305, 0.88665
Dipole moment mu (Debye): 2.5842
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1413.4855
Zero-point vibrational energy (Hartree): 0.180851
Internal energy at 0 K (Hartree): -420.397869
Internal energy at 298.15 K (Hartree): -420.387349
Enthalpy at 298.15 K (Hartree): -420.386404
Free energy at 298.15 K (Hartree): -420.433902
Heat capacity at 298.15 K (cal/mol K): 37.354
Atomization energy at 0 K (kcal/mol): -1933.76938494
Atomization energy at 298.15 K (kcal/mol): -1945.831362938
Atomization enthalpy at 298.15 K (kcal/mol): -1957.685635457
Atomization free energy at 298.15 K (kcal/mol): -1793.13834295