Molecule SMILES: N=C(NCC1CO1)C=O
Rotational constants A, B, C (GHz): 5.43401, 0.67064, 0.61088
Dipole moment mu (Debye): 3.0273
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0702
HOMO-LUMO gap (Hartree): 0.1715
Electronic spatial extent r2 (Bohr^2): 1736.2405
Zero-point vibrational energy (Hartree): 0.134713
Internal energy at 0 K (Hartree): -455.125203
Internal energy at 298.15 K (Hartree): -455.115913
Enthalpy at 298.15 K (Hartree): -455.114968
Free energy at 298.15 K (Hartree): -455.160977
Heat capacity at 298.15 K (cal/mol K): 32.251
Atomization energy at 0 K (kcal/mol): -1626.678403011
Atomization energy at 298.15 K (kcal/mol): -1635.957378594
Atomization enthalpy at 298.15 K (kcal/mol): -1645.439667093
Atomization free energy at 298.15 K (kcal/mol): -1512.370736062