Molecule SMILES: O=CNCC1CO1
Rotational constants A, B, C (GHz): 9.34623, 1.25717, 1.1802
Dipole moment mu (Debye): 2.4315
Isotropic polarizability alpha (Bohr^3): 55.7
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 960.07
Zero-point vibrational energy (Hartree): 0.1133
Internal energy at 0 K (Hartree): -361.711854
Internal energy at 298.15 K (Hartree): -361.704617
Enthalpy at 298.15 K (Hartree): -361.703673
Free energy at 298.15 K (Hartree): -361.744375
Heat capacity at 298.15 K (cal/mol K): 24.551
Atomization energy at 0 K (kcal/mol): -1323.941078524
Atomization energy at 298.15 K (kcal/mol): -1331.842044343
Atomization enthalpy at 298.15 K (kcal/mol): -1339.547227354
Atomization free energy at 298.15 K (kcal/mol): -1232.839949413