Molecule SMILES: N=C1CNCC(O1)C=O
Rotational constants A, B, C (GHz): 3.15643, 1.20221, 0.90494
Dipole moment mu (Debye): 1.3908
Isotropic polarizability alpha (Bohr^3): 70.86
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1233.7189
Zero-point vibrational energy (Hartree): 0.136517
Internal energy at 0 K (Hartree): -455.150002
Internal energy at 298.15 K (Hartree): -455.141682
Enthalpy at 298.15 K (Hartree): -455.140738
Free energy at 298.15 K (Hartree): -455.183777
Heat capacity at 298.15 K (cal/mol K): 30.277
Atomization energy at 0 K (kcal/mol): -1642.239998702
Atomization energy at 298.15 K (kcal/mol): -1652.127658015
Atomization enthalpy at 298.15 K (kcal/mol): -1661.610574023
Atomization free energy at 298.15 K (kcal/mol): -1526.677941262