Molecule SMILES: N=C1CNCC(=O)O1
Rotational constants A, B, C (GHz): 3.36674, 2.04311, 1.32958
Dipole moment mu (Debye): 2.1151
Isotropic polarizability alpha (Bohr^3): 59.84
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 866.7473
Zero-point vibrational energy (Hartree): 0.109094
Internal energy at 0 K (Hartree): -415.893423
Internal energy at 298.15 K (Hartree): -415.886555
Enthalpy at 298.15 K (Hartree): -415.885611
Free energy at 298.15 K (Hartree): -415.925086
Heat capacity at 298.15 K (cal/mol K): 25.224
Atomization energy at 0 K (kcal/mol): -1385.425037853
Atomization energy at 298.15 K (kcal/mol): -1393.557554493
Atomization enthalpy at 298.15 K (kcal/mol): -1401.262109995
Atomization free energy at 298.15 K (kcal/mol): -1291.035761582