Molecule SMILES: CN=C(C=O)N(C)C
Rotational constants A, B, C (GHz): 2.94881, 1.65845, 1.11508
Dipole moment mu (Debye): 2.5451
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.0605
HOMO-LUMO gap (Hartree): 0.1629
Electronic spatial extent r2 (Bohr^2): 1084.7957
Zero-point vibrational energy (Hartree): 0.150911
Internal energy at 0 K (Hartree): -381.113688
Internal energy at 298.15 K (Hartree): -381.104006
Enthalpy at 298.15 K (Hartree): -381.103062
Free energy at 298.15 K (Hartree): -381.14822
Heat capacity at 298.15 K (cal/mol K): 33.201
Atomization energy at 0 K (kcal/mol): -1659.6339206731
Atomization energy at 298.15 K (kcal/mol): -1669.555465472
Atomization enthalpy at 298.15 K (kcal/mol): -1679.632004994
Atomization free energy at 298.15 K (kcal/mol): -1540.559067851