Molecule SMILES: O=C1NC=NC1C1CC1
Rotational constants A, B, C (GHz): 3.03895, 1.37875, 1.00191
Dipole moment mu (Debye): 2.2246
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1157.3066
Zero-point vibrational energy (Hartree): 0.137481
Internal energy at 0 K (Hartree): -418.040174
Internal energy at 298.15 K (Hartree): -418.032272
Enthalpy at 298.15 K (Hartree): -418.031328
Free energy at 298.15 K (Hartree): -418.07338
Heat capacity at 298.15 K (cal/mol K): 29.518
Atomization energy at 0 K (kcal/mol): -1709.997793013
Atomization energy at 298.15 K (kcal/mol): -1720.148378597
Atomization enthalpy at 298.15 K (kcal/mol): -1729.631294605
Atomization free energy at 298.15 K (kcal/mol): -1594.334706624