Molecule SMILES: O=C1CC2NC2CO1
Rotational constants A, B, C (GHz): 4.35831, 1.85569, 1.42312
Dipole moment mu (Debye): 4.5075
Isotropic polarizability alpha (Bohr^3): 60.36
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 840.8234
Zero-point vibrational energy (Hartree): 0.121239
Internal energy at 0 K (Hartree): -399.809863
Internal energy at 298.15 K (Hartree): -399.803445
Enthalpy at 298.15 K (Hartree): -399.802501
Free energy at 298.15 K (Hartree): -399.840543
Heat capacity at 298.15 K (cal/mol K): 24.737
Atomization energy at 0 K (kcal/mol): -1481.594557157
Atomization energy at 298.15 K (kcal/mol): -1490.8986331
Atomization enthalpy at 298.15 K (kcal/mol): -1499.196184607
Atomization free energy at 298.15 K (kcal/mol): -1380.2110655721