Molecule SMILES: CCC1(O)C2NC1C2O
Rotational constants A, B, C (GHz): 2.84792, 1.382, 1.10962
Dipole moment mu (Debye): 1.9536
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 1157.5828
Zero-point vibrational energy (Hartree): 0.170759
Internal energy at 0 K (Hartree): -440.212148
Internal energy at 298.15 K (Hartree): -440.203522
Enthalpy at 298.15 K (Hartree): -440.202578
Free energy at 298.15 K (Hartree): -440.245072
Heat capacity at 298.15 K (cal/mol K): 34.269
Atomization energy at 0 K (kcal/mol): -1829.4987244461
Atomization energy at 298.15 K (kcal/mol): -1841.860651746
Atomization enthalpy at 298.15 K (kcal/mol): -1853.122555769
Atomization free energy at 298.15 K (kcal/mol): -1693.654321108