Molecule SMILES: CCC1NC1CNC=O
Rotational constants A, B, C (GHz): 5.01703, 0.62811, 0.60729
Dipole moment mu (Debye): 3.6542
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1884.3997
Zero-point vibrational energy (Hartree): 0.182613
Internal energy at 0 K (Hartree): -420.41222
Internal energy at 298.15 K (Hartree): -420.402069
Enthalpy at 298.15 K (Hartree): -420.401124
Free energy at 298.15 K (Hartree): -420.449207
Heat capacity at 298.15 K (cal/mol K): 35.742
Atomization energy at 0 K (kcal/mol): -1942.774766599
Atomization energy at 298.15 K (kcal/mol): -1955.068295418
Atomization enthalpy at 298.15 K (kcal/mol): -1966.922567937
Atomization free energy at 298.15 K (kcal/mol): -1802.742368195