Molecule SMILES: N=C1CNC(=O)CO1
Rotational constants A, B, C (GHz): 4.87188, 1.62306, 1.28456
Dipole moment mu (Debye): 1.6989
Isotropic polarizability alpha (Bohr^3): 59.78
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 892.4977
Zero-point vibrational energy (Hartree): 0.109157
Internal energy at 0 K (Hartree): -415.899815
Internal energy at 298.15 K (Hartree): -415.892838
Enthalpy at 298.15 K (Hartree): -415.891894
Free energy at 298.15 K (Hartree): -415.931386
Heat capacity at 298.15 K (cal/mol K): 25.539
Atomization energy at 0 K (kcal/mol): -1389.436075381
Atomization energy at 298.15 K (kcal/mol): -1397.50019354
Atomization enthalpy at 298.15 K (kcal/mol): -1405.204749042
Atomization free energy at 298.15 K (kcal/mol): -1294.989068282